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

C27H31F2N7S — CID 46833491

IUPACN-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(Sc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H31F2N7S/c1-5-35-10-8-19(9-11-35)37-20-6-7-24(30-14-20)33-27-31-15-22(29)25(34-27)18-12-21(28)26-23(13-18)36(16(2)3)17(4)32-26/h6-7,12-16,19H,5,8-11H2,1-4H3,(H,30,31,33,34)
InChIKeyCDTPIGPYYBKNAK-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.38
Rot. Bonds7

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

N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 46833491) has the molecular formula C27H31F2N7S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-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]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID46833491
Molecular FormulaC27H31F2N7S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC NameN-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(Sc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H31F2N7S/c1-5-35-10-8-19(9-11-35)37-20-6-7-24(30-14-20)33-27-31-15-22(29)25(34-27)18-12-21(28)26-23(13-18)36(16(2)3)17(4)32-26/h6-7,12-16,19H,5,8-11H2,1-4H3,(H,30,31,33,34)
InChIKeyCDTPIGPYYBKNAK-UHFFFAOYSA-N
XLogP6.38
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.38
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]-5-fluoro-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]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 46833491) is N-[5-(1-ethylpiperidin-4-yl)sulfanyl-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-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-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]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(Sc2ccc(Nc3ncc(F)c(-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]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is CDTPIGPYYBKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7S/c1-5-35-10-8-19(9-11-35)37-20-6-7-24(30-14-20)33-27-31-15-22(29)25(34-27)18-12-21(28)26-23(13-18)36(16(2)3)17(4)32-26/h6-7,12-16,19H,5,8-11H2,1-4H3,(H,30,31,33,34).
What are the key properties of N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 523.66 g/mol, XLogP of 6.38, 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]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 46833491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).