(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C27H32F2N8O — CID 145006822

IUPAC(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCCN1CCN([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H32F2N8O/c1-5-35-8-10-36(11-9-35)26(38)18-6-7-23(30-14-18)33-27-31-15-21(29)24(34-27)19-12-20(28)25-22(13-19)37(16(2)3)17(4)32-25/h6-7,12-16,26,38H,5,8-11H2,1-4H3,(H,30,31,33,34)/t26-/m0/s1
InChIKeyZNUCWEWEAUCFGQ-SANMLTNESA-N
MW522.60 g/mol
LogP4.43
Rot. Bonds7

About (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 145006822) has the molecular formula C27H32F2N8O and a molecular weight of 522.60 g/mol. Its IUPAC name is (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
PubChem CID145006822
Molecular FormulaC27H32F2N8O
Molecular Weight522.60 g/mol
Exact Mass522.27
IUPAC Name(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCCN1CCN([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C27H32F2N8O/c1-5-35-8-10-36(11-9-35)26(38)18-6-7-23(30-14-18)33-27-31-15-21(29)24(34-27)19-12-20(28)25-22(13-19)37(16(2)3)17(4)32-25/h6-7,12-16,26,38H,5,8-11H2,1-4H3,(H,30,31,33,34)/t26-/m0/s1
InChIKeyZNUCWEWEAUCFGQ-SANMLTNESA-N
XLogP4.43
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol with MolForge

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N-[4-[3-(1-cyclopropylethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196673

Frequently Asked Questions

What is the IUPAC name of (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The IUPAC name of (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 145006822) is (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.
What is the SMILES notation for (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The canonical SMILES for (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CCN([C@@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The InChIKey is ZNUCWEWEAUCFGQ-SANMLTNESA-N. The full InChI is InChI=1S/C27H32F2N8O/c1-5-35-8-10-36(11-9-35)26(38)18-6-7-23(30-14-18)33-27-31-15-21(29)24(34-27)19-12-20(28)25-22(13-19)37(16(2)3)17(4)32-25/h6-7,12-16,26,38H,5,8-11H2,1-4H3,(H,30,31,33,34)/t26-/m0/s1.
What are the key properties of (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
(S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 522.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 145006822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).