2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide

C26H37FN4O5S — CID 67323711

IUPAC2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide
SMILESCCCCC(C(N)=O)C(O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C26H37FN4O5S/c1-6-7-8-20(25(28)34)22(33)15-19(32)13-14-21-23(16(2)3)29-26(31(4)37(5,35)36)30-24(21)17-9-11-18(27)12-10-17/h9-14,16,19-20,22,32-33H,6-8,15H2,1-5H3,(H2,28,34)
InChIKeyYWKSTKMXFIWDCE-UHFFFAOYSA-N
MW536.67 g/mol
LogP3.22
Rot. Bonds13

About 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide

2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide (PubChem CID 67323711) has the molecular formula C26H37FN4O5S and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide.

Molecular Properties

Compound Name2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide
PubChem CID67323711
Molecular FormulaC26H37FN4O5S
Molecular Weight536.67 g/mol
Exact Mass536.25
IUPAC Name2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide
SMILESCCCCC(C(N)=O)C(O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C26H37FN4O5S/c1-6-7-8-20(25(28)34)22(33)15-19(32)13-14-21-23(16(2)3)29-26(31(4)37(5,35)36)30-24(21)17-9-11-18(27)12-10-17/h9-14,16,19-20,22,32-33H,6-8,15H2,1-5H3,(H2,28,34)
InChIKeyYWKSTKMXFIWDCE-UHFFFAOYSA-N
XLogP3.22
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide?
The IUPAC name of 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide (CID 67323711) is 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide.
What is the SMILES notation for 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide?
The canonical SMILES for 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide is CCCCC(C(N)=O)C(O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide?
The InChIKey is YWKSTKMXFIWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O5S/c1-6-7-8-20(25(28)34)22(33)15-19(32)13-14-21-23(16(2)3)29-26(31(4)37(5,35)36)30-24(21)17-9-11-18(27)12-10-17/h9-14,16,19-20,22,32-33H,6-8,15H2,1-5H3,(H2,28,34).
What are the key properties of 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide?
2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide has a molecular weight of 536.67 g/mol, XLogP of 3.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enamide is sourced from PubChem (CID 67323711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).