2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide

C32H39ClN8O3 — CID 174218922

IUPAC2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H]1c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1CC(=O)NCCc1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C32H39ClN8O3/c1-21-25-7-6-22(30-27(33)19-35-32(38-30)37-24-9-16-44-17-10-24)18-26(25)31(43)41(21)20-29(42)34-11-8-23-4-3-5-28(36-23)40-14-12-39(2)13-15-40/h3-7,18-19,21,24H,8-17,20H2,1-2H3,(H,34,42)(H,35,37,38)/t21-/m1/s1
InChIKeyAELGYMYURHLOER-OAQYLSRUSA-N
MW619.17 g/mol
LogP3.41
Rot. Bonds9

About 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide

2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 174218922) has the molecular formula C32H39ClN8O3 and a molecular weight of 619.17 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID174218922
Molecular FormulaC32H39ClN8O3
Molecular Weight619.17 g/mol
Exact Mass618.28
IUPAC Name2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H]1c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1CC(=O)NCCc1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C32H39ClN8O3/c1-21-25-7-6-22(30-27(33)19-35-32(38-30)37-24-9-16-44-17-10-24)18-26(25)31(43)41(21)20-29(42)34-11-8-23-4-3-5-28(36-23)40-14-12-39(2)13-15-40/h3-7,18-19,21,24H,8-17,20H2,1-2H3,(H,34,42)(H,35,37,38)/t21-/m1/s1
InChIKeyAELGYMYURHLOER-OAQYLSRUSA-N
XLogP3.41
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.17
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide (CID 174218922) is 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide is C[C@@H]1c2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1CC(=O)NCCc1cccc(N2CCN(C)CC2)n1.
What is the InChIKey of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is AELGYMYURHLOER-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H39ClN8O3/c1-21-25-7-6-22(30-27(33)19-35-32(38-30)37-24-9-16-44-17-10-24)18-26(25)31(43)41(21)20-29(42)34-11-8-23-4-3-5-28(36-23)40-14-12-39(2)13-15-40/h3-7,18-19,21,24H,8-17,20H2,1-2H3,(H,34,42)(H,35,37,38)/t21-/m1/s1.
What are the key properties of 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide?
2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 619.17 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 174218922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).