N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C26H30F2N8 — CID 118860262

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H30F2N8/c1-14(2)36-17(5)32-25-20(27)8-18(9-22(25)36)24-21(28)11-30-26(34-24)33-23-7-6-19(10-29-23)35-12-15(3)31-16(4)13-35/h6-11,14-16,31H,12-13H2,1-5H3,(H,29,30,33,34)/t15-,16+
InChIKeyRATNLZSXQRAEFT-IYBDPMFKSA-N
MW492.58 g/mol
LogP4.99
Rot. Bonds5

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860262) has the molecular formula C26H30F2N8 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118860262
Molecular FormulaC26H30F2N8
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H30F2N8/c1-14(2)36-17(5)32-25-20(27)8-18(9-22(25)36)24-21(28)11-30-26(34-24)33-23-7-6-19(10-29-23)35-12-15(3)31-16(4)13-35/h6-11,14-16,31H,12-13H2,1-5H3,(H,29,30,33,34)/t15-,16+
InChIKeyRATNLZSXQRAEFT-IYBDPMFKSA-N
XLogP4.99
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859792
N-[5-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859766
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 118859726
N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859692
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]azetidin-3-ol
CID 118700833
3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid
CID 118860119
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]pyrimidin-2-amine
CID 118860128
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166840951
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
N-[5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859994
(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid
CID 118859758
N-[5-[[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860067

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860262) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is RATNLZSXQRAEFT-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H30F2N8/c1-14(2)36-17(5)32-25-20(27)8-18(9-22(25)36)24-21(28)11-30-26(34-24)33-23-7-6-19(10-29-23)35-12-15(3)31-16(4)13-35/h6-11,14-16,31H,12-13H2,1-5H3,(H,29,30,33,34)/t15-,16+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 492.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).