N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C88H107F6N21O2 — CID 159967907

IUPACN-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCCN1CCCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37F2N7.2C29H35F2N7O/c1-6-38-12-7-8-21(11-13-38)19(4)22-9-10-27(33-16-22)36-30-34-17-25(32)28(37-30)23-14-24(31)29-26(15-23)39(18(2)3)20(5)35-29;2*1-5-37-11-6-7-19(10-12-37)28(39)20-8-9-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h9-10,14-19,21H,6-8,11-13H2,1-5H3,(H,33,34,36,37);2*8-9,13-17,19,28,39H,5-7,10-12H2,1-4H3,(H,32,33,35,36)/t;2*19?,28-/m.10/s1
InChIKeyOEEBIYIMRVJQDC-MAVCSYHISA-N
MW1604.96 g/mol
LogP18.93
Rot. Bonds21

About N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 159967907) has the molecular formula C88H107F6N21O2 and a molecular weight of 1604.96 g/mol. Its IUPAC name is N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

Compound NameN-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
PubChem CID159967907
Molecular FormulaC88H107F6N21O2
Molecular Weight1604.96 g/mol
Exact Mass1603.88
IUPAC NameN-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCCN1CCCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37F2N7.2C29H35F2N7O/c1-6-38-12-7-8-21(11-13-38)19(4)22-9-10-27(33-16-22)36-30-34-17-25(32)28(37-30)23-14-24(31)29-26(15-23)39(18(2)3)20(5)35-29;2*1-5-37-11-6-7-19(10-12-37)28(39)20-8-9-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h9-10,14-19,21H,6-8,11-13H2,1-5H3,(H,33,34,36,37);2*8-9,13-17,19,28,39H,5-7,10-12H2,1-4H3,(H,32,33,35,36)/t;2*19?,28-/m.10/s1
InChIKeyOEEBIYIMRVJQDC-MAVCSYHISA-N
XLogP18.93
TPSA255.74 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.96
LogP ≤ 518.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 175127462
N-[5-[cyclopentyl-(1-ethylpiperidin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604547
(R)-(1-cyclopropylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603900
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol
CID 146603899
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]-2-pyridinyl]pyrimidin-2-amine
CID 146604487
N-[5-[1-(1-ethylazetidin-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604152
1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-ol;(1R,2S)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-ol;(1R,2R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-2-ol;N-[5-[(R)-(1-ethylpiperidin-4-yl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(S)-(1-ethylpiperidin-4-yl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 161419726
N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146603862
(2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile
CID 146604114
2-[[(S)-(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol
CID 146604224
2-[[(1-ethylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]amino]ethanol
CID 146604223
(R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146604521

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The IUPAC name of N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 159967907) is N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.
What is the SMILES notation for N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The canonical SMILES for N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CCCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCCC([C@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The InChIKey is OEEBIYIMRVJQDC-MAVCSYHISA-N. The full InChI is InChI=1S/C30H37F2N7.2C29H35F2N7O/c1-6-38-12-7-8-21(11-13-38)19(4)22-9-10-27(33-16-22)36-30-34-17-25(32)28(37-30)23-14-24(31)29-26(15-23)39(18(2)3)20(5)35-29;2*1-5-37-11-6-7-19(10-12-37)28(39)20-8-9-25(32-15-20)35-29-33-16-23(31)26(36-29)21-13-22(30)27-24(14-21)38(17(2)3)18(4)34-27/h9-10,14-19,21H,6-8,11-13H2,1-5H3,(H,33,34,36,37);2*8-9,13-17,19,28,39H,5-7,10-12H2,1-4H3,(H,32,33,35,36)/t;2*19?,28-/m.10/s1.
What are the key properties of N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 1604.96 g/mol, XLogP of 18.93, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(1-ethylazepan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;(R)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol;(S)-(1-ethylazepan-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 159967907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).