3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one

C28H28ClN5O3 — CID 176660749

IUPAC3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one
SMILESCOc1cccc(C2C[C@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)n1
InChIInChI=1S/C28H28ClN5O3/c1-15-14-31-22(21-9-10-30-27(33-21)28(3,4)36)13-23(15)34-16(2)11-19(25(29)26(34)35)17-12-18(17)20-7-6-8-24(32-20)37-5/h6-11,13-14,17-18,36H,12H2,1-5H3/t17-,18?/m1/s1
InChIKeyMEKWKGDLKLANDE-QNSVNVJESA-N
MW518.02 g/mol
LogP4.86
Rot. Bonds6

About 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one

3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one (PubChem CID 176660749) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one
PubChem CID176660749
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one
SMILESCOc1cccc(C2C[C@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)n1
InChIInChI=1S/C28H28ClN5O3/c1-15-14-31-22(21-9-10-30-27(33-21)28(3,4)36)13-23(15)34-16(2)11-19(25(29)26(34)35)17-12-18(17)20-7-6-8-24(32-20)37-5/h6-11,13-14,17-18,36H,12H2,1-5H3/t17-,18?/m1/s1
InChIKeyMEKWKGDLKLANDE-QNSVNVJESA-N
XLogP4.86
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one (CID 176660749) is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one is COc1cccc(C2C[C@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)n1.
What is the InChIKey of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one?
The InChIKey is MEKWKGDLKLANDE-QNSVNVJESA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-15-14-31-22(21-9-10-30-27(33-21)28(3,4)36)13-23(15)34-16(2)11-19(25(29)26(34)35)17-12-18(17)20-7-6-8-24(32-20)37-5/h6-11,13-14,17-18,36H,12H2,1-5H3/t17-,18?/m1/s1.
What are the key properties of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one?
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one has a molecular weight of 518.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(1R)-2-(6-methoxy-2-pyridinyl)cyclopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 176660749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).