3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one

C26H26ClN5O2S — CID 175681137

IUPAC3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one
SMILESCc1nc([C@H]2C[C@@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cs1
InChIInChI=1S/C26H26ClN5O2S/c1-13-11-29-20(19-6-7-28-25(31-19)26(4,5)34)10-22(13)32-14(2)8-18(23(27)24(32)33)16-9-17(16)21-12-35-15(3)30-21/h6-8,10-12,16-17,34H,9H2,1-5H3/t16-,17-/m0/s1
InChIKeyAMMJIUXHSYZRLO-IRXDYDNUSA-N
MW508.05 g/mol
LogP5.22
Rot. Bonds5

About 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one

3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one (PubChem CID 175681137) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one
PubChem CID175681137
Molecular FormulaC26H26ClN5O2S
Molecular Weight508.05 g/mol
Exact Mass507.15
IUPAC Name3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one
SMILESCc1nc([C@H]2C[C@@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cs1
InChIInChI=1S/C26H26ClN5O2S/c1-13-11-29-20(19-6-7-28-25(31-19)26(4,5)34)10-22(13)32-14(2)8-18(23(27)24(32)33)16-9-17(16)21-12-35-15(3)30-21/h6-8,10-12,16-17,34H,9H2,1-5H3/t16-,17-/m0/s1
InChIKeyAMMJIUXHSYZRLO-IRXDYDNUSA-N
XLogP5.22
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one (CID 175681137) is 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one is Cc1nc([C@H]2C[C@@H]2c2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3C)c(=O)c2Cl)cs1.
What is the InChIKey of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one?
The InChIKey is AMMJIUXHSYZRLO-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-13-11-29-20(19-6-7-28-25(31-19)26(4,5)34)10-22(13)32-14(2)8-18(23(27)24(32)33)16-9-17(16)21-12-35-15(3)30-21/h6-8,10-12,16-17,34H,9H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of 3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one?
3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one has a molecular weight of 508.05 g/mol, XLogP of 5.22, 5 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]-6-methyl-4-[(1S,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]pyridin-2-one is sourced from PubChem (CID 175681137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).