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

C34H43ClN8O3 — CID 67037606

IUPAC7-[[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
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C34H43ClN8O3/c1-40-22-25-29(43-14-10-23(11-15-43)41-12-4-3-5-13-41)9-8-28(31(25)33(40)44)37-32-26(35)21-36-34(39-32)38-27-7-6-24(20-30(27)45-2)42-16-18-46-19-17-42/h6-9,20-21,23H,3-5,10-19,22H2,1-2H3,(H2,36,37,38,39)
InChIKeyIJPRHZWAWLWNSI-UHFFFAOYSA-N
MW647.22 g/mol
LogP5.50
Rot. Bonds8

About 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

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 (PubChem CID 67037606) has the molecular formula C34H43ClN8O3 and a molecular weight of 647.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID67037606
Molecular FormulaC34H43ClN8O3
Molecular Weight647.22 g/mol
Exact Mass646.31
IUPAC Name7-[[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
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1
InChIInChI=1S/C34H43ClN8O3/c1-40-22-25-29(43-14-10-23(11-15-43)41-12-4-3-5-13-41)9-8-28(31(25)33(40)44)37-32-26(35)21-36-34(39-32)38-27-7-6-24(20-30(27)45-2)42-16-18-46-19-17-42/h6-9,20-21,23H,3-5,10-19,22H2,1-2H3,(H2,36,37,38,39)
InChIKeyIJPRHZWAWLWNSI-UHFFFAOYSA-N
XLogP5.50
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)-2-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 131729546
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
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
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylbenzamide
CID 68911637
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
CID 59849193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC(N4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1.
What is the InChIKey of 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?
The InChIKey is IJPRHZWAWLWNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN8O3/c1-40-22-25-29(43-14-10-23(11-15-43)41-12-4-3-5-13-41)9-8-28(31(25)33(40)44)37-32-26(35)21-36-34(39-32)38-27-7-6-24(20-30(27)45-2)42-16-18-46-19-17-42/h6-9,20-21,23H,3-5,10-19,22H2,1-2H3,(H2,36,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 647.22 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).