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

C21H28ClN7O — CID 59849193

IUPAC7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCNc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)C)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C21H28ClN7O/c1-13(2)28-7-9-29(10-8-28)17-6-5-16(18-14(17)12-27(4)20(18)30)25-19-15(22)11-24-21(23-3)26-19/h5-6,11,13H,7-10,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyUIRBREHZTYBBNP-UHFFFAOYSA-N
MW429.96 g/mol
LogP3.03
Rot. Bonds5

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

7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 59849193) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID59849193
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCNc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)C)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C21H28ClN7O/c1-13(2)28-7-9-29(10-8-28)17-6-5-16(18-14(17)12-27(4)20(18)30)25-19-15(22)11-24-21(23-3)26-19/h5-6,11,13H,7-10,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyUIRBREHZTYBBNP-UHFFFAOYSA-N
XLogP3.03
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 143189469
3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67255868
ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58292965
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67255036
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 58292954
7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one
CID 58292953

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one (CID 59849193) is 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one is CNc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)C)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-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is UIRBREHZTYBBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-13(2)28-7-9-29(10-8-28)17-6-5-16(18-14(17)12-27(4)20(18)30)25-19-15(22)11-24-21(23-3)26-19/h5-6,11,13H,7-10,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one?
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 429.96 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59849193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).