N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide

C31H31N9O3 — CID 170672769

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)N5CCOCC5)cccc4C3=O)cccc12
InChIInChI=1S/C31H31N9O3/c1-18-15-33-30(35-26-14-19(2)38(3)37-26)36-27(18)22-16-32-28-20(22)6-5-9-25(28)40-17-23-21(29(40)41)7-4-8-24(23)34-31(42)39-10-12-43-13-11-39/h4-9,14-16,32H,10-13,17H2,1-3H3,(H,34,42)(H,33,35,36,37)
InChIKeyMNYRVCTYUPPENX-UHFFFAOYSA-N
MW577.65 g/mol
LogP4.74
Rot. Bonds5

About N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide (PubChem CID 170672769) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide
PubChem CID170672769
Molecular FormulaC31H31N9O3
Molecular Weight577.65 g/mol
Exact Mass577.25
IUPAC NameN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)N5CCOCC5)cccc4C3=O)cccc12
InChIInChI=1S/C31H31N9O3/c1-18-15-33-30(35-26-14-19(2)38(3)37-26)36-27(18)22-16-32-28-20(22)6-5-9-25(28)40-17-23-21(29(40)41)7-4-8-24(23)34-31(42)39-10-12-43-13-11-39/h4-9,14-16,32H,10-13,17H2,1-3H3,(H,34,42)(H,33,35,36,37)
InChIKeyMNYRVCTYUPPENX-UHFFFAOYSA-N
XLogP4.74
TPSA133.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide (CID 170672769) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)N5CCOCC5)cccc4C3=O)cccc12.
What is the InChIKey of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide?
The InChIKey is MNYRVCTYUPPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O3/c1-18-15-33-30(35-26-14-19(2)38(3)37-26)36-27(18)22-16-32-28-20(22)6-5-9-25(28)40-17-23-21(29(40)41)7-4-8-24(23)34-31(42)39-10-12-43-13-11-39/h4-9,14-16,32H,10-13,17H2,1-3H3,(H,34,42)(H,33,35,36,37).
What are the key properties of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide?
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 170672769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).