(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

C30H37F2N7O — CID 146603843

IUPAC(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
SMILESCCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)[C@@H](C)O)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-38-11-9-20(10-12-38)27(18(4)40)21-7-8-26(33-15-21)36-30-34-16-24(32)28(37-30)22-13-23(31)29-25(14-22)39(17(2)3)19(5)35-29/h7-8,13-18,20,27,40H,6,9-12H2,1-5H3,(H,33,34,36,37)/t18-,27-/m1/s1
InChIKeyRDHAJZFWOSVMTP-DNOBIOAJSA-N
MW549.67 g/mol
LogP6.00
Rot. Bonds8

About (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

(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 (PubChem CID 146603843) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146603843
Molecular FormulaC30H37F2N7O
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name(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
SMILESCCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)[C@@H](C)O)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-38-11-9-20(10-12-38)27(18(4)40)21-7-8-26(33-15-21)36-30-34-16-24(32)28(37-30)22-13-23(31)29-25(14-22)39(17(2)3)19(5)35-29/h7-8,13-18,20,27,40H,6,9-12H2,1-5H3,(H,33,34,36,37)/t18-,27-/m1/s1
InChIKeyRDHAJZFWOSVMTP-DNOBIOAJSA-N
XLogP6.00
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 146603843) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCC([C@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)[C@@H](C)O)CC1.
What is the InChIKey of (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?
The InChIKey is RDHAJZFWOSVMTP-DNOBIOAJSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-6-38-11-9-20(10-12-38)27(18(4)40)21-7-8-26(33-15-21)36-30-34-16-24(32)28(37-30)22-13-23(31)29-25(14-22)39(17(2)3)19(5)35-29/h7-8,13-18,20,27,40H,6,9-12H2,1-5H3,(H,33,34,36,37)/t18-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.67 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).