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

C35H36N10O2 — CID 170672804

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnn(CCN5CCOCC5)c4)C3=O)cccc12
InChIInChI=1S/C35H36N10O2/c1-22-17-37-35(39-31-16-23(2)42(3)41-31)40-32(22)28-19-36-33-26(28)7-5-9-30(33)45-21-29-25(6-4-8-27(29)34(45)46)24-18-38-44(20-24)11-10-43-12-14-47-15-13-43/h4-9,16-20,36H,10-15,21H2,1-3H3,(H,37,39,40,41)
InChIKeyKVAZDTQSOUXDME-UHFFFAOYSA-N
MW628.74 g/mol
LogP5.07
Rot. Bonds8

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 170672804) has the molecular formula C35H36N10O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one
PubChem CID170672804
Molecular FormulaC35H36N10O2
Molecular Weight628.74 g/mol
Exact Mass628.30
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnn(CCN5CCOCC5)c4)C3=O)cccc12
InChIInChI=1S/C35H36N10O2/c1-22-17-37-35(39-31-16-23(2)42(3)41-31)40-32(22)28-19-36-33-26(28)7-5-9-30(33)45-21-29-25(6-4-8-27(29)34(45)46)24-18-38-44(20-24)11-10-43-12-14-47-15-13-43/h4-9,16-20,36H,10-15,21H2,1-3H3,(H,37,39,40,41)
InChIKeyKVAZDTQSOUXDME-UHFFFAOYSA-N
XLogP5.07
TPSA122.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one (CID 170672804) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cnn(CCN5CCOCC5)c4)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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The InChIKey is KVAZDTQSOUXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N10O2/c1-22-17-37-35(39-31-16-23(2)42(3)41-31)40-32(22)28-19-36-33-26(28)7-5-9-30(33)45-21-29-25(6-4-8-27(29)34(45)46)24-18-38-44(20-24)11-10-43-12-14-47-15-13-43/h4-9,16-20,36H,10-15,21H2,1-3H3,(H,37,39,40,41).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 628.74 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).