2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one

C35H33N9O2 — CID 170673178

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCOCC5)nc4)C3=O)cccc12
InChIInChI=1S/C35H33N9O2/c1-21-17-38-35(39-30-16-22(2)42(3)41-30)40-32(21)27-19-37-33-25(27)7-5-9-29(33)44-20-28-24(6-4-8-26(28)34(44)45)23-10-11-31(36-18-23)43-12-14-46-15-13-43/h4-11,16-19,37H,12-15,20H2,1-3H3,(H,38,39,40,41)
InChIKeyHQZVVOBBSAOXCG-UHFFFAOYSA-N
MW611.71 g/mol
LogP5.78
Rot. Bonds6

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170673178) has the molecular formula C35H33N9O2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170673178
Molecular FormulaC35H33N9O2
Molecular Weight611.71 g/mol
Exact Mass611.28
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCOCC5)nc4)C3=O)cccc12
InChIInChI=1S/C35H33N9O2/c1-21-17-38-35(39-30-16-22(2)42(3)41-30)40-32(21)27-19-37-33-25(27)7-5-9-29(33)44-20-28-24(6-4-8-26(28)34(44)45)23-10-11-31(36-18-23)43-12-14-46-15-13-43/h4-11,16-19,37H,12-15,20H2,1-3H3,(H,38,39,40,41)
InChIKeyHQZVVOBBSAOXCG-UHFFFAOYSA-N
XLogP5.78
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one (CID 170673178) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc(N5CCOCC5)nc4)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is HQZVVOBBSAOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9O2/c1-21-17-38-35(39-30-16-22(2)42(3)41-30)40-32(21)27-19-37-33-25(27)7-5-9-29(33)44-20-28-24(6-4-8-26(28)34(44)45)23-10-11-31(36-18-23)43-12-14-46-15-13-43/h4-11,16-19,37H,12-15,20H2,1-3H3,(H,38,39,40,41).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 611.71 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-morpholin-4-yl-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170673178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).