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

C27H32FN7S — CID 59376693

IUPACN-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(Sc2ccc(Nc3nccc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H32FN7S/c1-5-34-12-9-20(10-13-34)36-21-6-7-25(30-16-21)33-27-29-11-8-23(32-27)19-14-22(28)26-24(15-19)35(17(2)3)18(4)31-26/h6-8,11,14-17,20H,5,9-10,12-13H2,1-4H3,(H,29,30,32,33)
InChIKeyRHWLOGCPVFAMEA-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.24
Rot. Bonds7

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

N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 59376693) has the molecular formula C27H32FN7S and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID59376693
Molecular FormulaC27H32FN7S
Molecular Weight505.67 g/mol
Exact Mass505.24
IUPAC NameN-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(Sc2ccc(Nc3nccc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H32FN7S/c1-5-34-12-9-20(10-13-34)36-21-6-7-25(30-16-21)33-27-29-11-8-23(32-27)19-14-22(28)26-24(15-19)35(17(2)3)18(4)31-26/h6-8,11,14-17,20H,5,9-10,12-13H2,1-4H3,(H,29,30,32,33)
InChIKeyRHWLOGCPVFAMEA-UHFFFAOYSA-N
XLogP6.24
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 59376693) is N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(Sc2ccc(Nc3nccc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is RHWLOGCPVFAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7S/c1-5-34-12-9-20(10-13-34)36-21-6-7-25(30-16-21)33-27-29-11-8-23(32-27)19-14-22(28)26-24(15-19)35(17(2)3)18(4)31-26/h6-8,11,14-17,20H,5,9-10,12-13H2,1-4H3,(H,29,30,32,33).
What are the key properties of N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 505.67 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 59376693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).