7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one

C24H33ClN8O — CID 59849220

IUPAC7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one
SMILESCNc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C24H33ClN8O/c1-26-24-27-14-18(25)22(29-24)28-19-4-5-20(17-15-31(3)23(34)21(17)19)33-8-6-16(7-9-33)32-12-10-30(2)11-13-32/h4-5,14,16H,6-13,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyCRMHQWHHOLLJCD-UHFFFAOYSA-N
MW485.04 g/mol
LogP2.72
Rot. Bonds5

About 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one

7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one (PubChem CID 59849220) has the molecular formula C24H33ClN8O and a molecular weight of 485.04 g/mol. Its IUPAC name is 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one
PubChem CID59849220
Molecular FormulaC24H33ClN8O
Molecular Weight485.04 g/mol
Exact Mass484.25
IUPAC Name7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one
SMILESCNc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C24H33ClN8O/c1-26-24-27-14-18(25)22(29-24)28-19-4-5-20(17-15-31(3)23(34)21(17)19)33-8-6-16(7-9-33)32-12-10-30(2)11-13-32/h4-5,14,16H,6-13,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyCRMHQWHHOLLJCD-UHFFFAOYSA-N
XLogP2.72
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.04
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

8-[(2,5-dichloropyrimidin-4-yl)amino]-2-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3,4-dihydroisoquinolin-1-one
CID 143189501
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
CID 59849193
4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 59849181
7-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
CID 67037606
7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
CID 67037767
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 165391397
7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 143189469
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one (CID 59849220) is 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one is CNc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c3c2C(=O)N(C)C3)n1.
What is the InChIKey of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one?
The InChIKey is CRMHQWHHOLLJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN8O/c1-26-24-27-14-18(25)22(29-24)28-19-4-5-20(17-15-31(3)23(34)21(17)19)33-8-6-16(7-9-33)32-12-10-30(2)11-13-32/h4-5,14,16H,6-13,15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one?
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one has a molecular weight of 485.04 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 59849220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).