(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol

C26H29F2N7O — CID 146603882

IUPAC(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)[C@H]5CCCNC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-14(2)35-15(3)32-24-19(27)9-18(10-21(24)35)23-20(28)13-31-26(34-23)33-22-7-6-17(12-30-22)25(36)16-5-4-8-29-11-16/h6-7,9-10,12-14,16,25,29,36H,4-5,8,11H2,1-3H3,(H,30,31,33,34)/t16-,25-/m0/s1
InChIKeyLKZDXWWCQUOVNY-LMKMVOKYSA-N
MW493.56 g/mol
LogP4.83
Rot. Bonds6

About (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol

(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol (PubChem CID 146603882) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol.

Molecular Properties

Compound Name(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol
PubChem CID146603882
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)[C@H]5CCCNC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-14(2)35-15(3)32-24-19(27)9-18(10-21(24)35)23-20(28)13-31-26(34-23)33-22-7-6-17(12-30-22)25(36)16-5-4-8-29-11-16/h6-7,9-10,12-14,16,25,29,36H,4-5,8,11H2,1-3H3,(H,30,31,33,34)/t16-,25-/m0/s1
InChIKeyLKZDXWWCQUOVNY-LMKMVOKYSA-N
XLogP4.83
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol?
The IUPAC name of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol (CID 146603882) is (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol.
What is the SMILES notation for (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol?
The canonical SMILES for (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)[C@H]5CCCNC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol?
The InChIKey is LKZDXWWCQUOVNY-LMKMVOKYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-14(2)35-15(3)32-24-19(27)9-18(10-21(24)35)23-20(28)13-31-26(34-23)33-22-7-6-17(12-30-22)25(36)16-5-4-8-29-11-16/h6-7,9-10,12-14,16,25,29,36H,4-5,8,11H2,1-3H3,(H,30,31,33,34)/t16-,25-/m0/s1.
What are the key properties of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol?
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol has a molecular weight of 493.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-piperidin-3-yl]methanol is sourced from PubChem (CID 146603882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).