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

C29H35F2N7O2S — CID 146603850

IUPACN-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1
InChIInChI=1S/C29H35F2N7O2S/c1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(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/h7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t28-/m0/s1
InChIKeyVXDQIRMKLXWNTQ-NDEPHWFRSA-N
MW583.71 g/mol
LogP5.62
Rot. Bonds8

About N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-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)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146603850) has the molecular formula C29H35F2N7O2S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID146603850
Molecular FormulaC29H35F2N7O2S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC NameN-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1
InChIInChI=1S/C29H35F2N7O2S/c1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(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/h7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t28-/m0/s1
InChIKeyVXDQIRMKLXWNTQ-NDEPHWFRSA-N
XLogP5.62
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146603850) is N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-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-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC([C@@H](c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is VXDQIRMKLXWNTQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35F2N7O2S/c1-6-37-11-9-19(10-12-37)28(41(5,39)40)20-7-8-25(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/h7-8,13-17,19,28H,6,9-12H2,1-5H3,(H,32,33,35,36)/t28-/m0/s1.
What are the key properties of N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-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)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 583.71 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(S)-(1-ethylpiperidin-4-yl)-methylsulfonylmethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).