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

C36H32N8O2 — CID 170672779

IUPACN-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-2,3-dihydro-1H-indene-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5Cc6ccccc6C5)cccc4C3=O)cccc12
InChIInChI=1S/C36H32N8O2/c1-20-17-38-36(40-31-14-21(2)43(3)42-31)41-32(20)27-18-37-33-25(27)10-7-13-30(33)44-19-28-26(35(44)46)11-6-12-29(28)39-34(45)24-15-22-8-4-5-9-23(22)16-24/h4-14,17-18,24,37H,15-16,19H2,1-3H3,(H,39,45)(H,38,40,41,42)
InChIKeyKPUHTPDNUWAALW-UHFFFAOYSA-N
MW608.71 g/mol
LogP6.23
Rot. Bonds6

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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 170672779) has the molecular formula C36H32N8O2 and a molecular weight of 608.71 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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-carboxamide
PubChem CID170672779
Molecular FormulaC36H32N8O2
Molecular Weight608.71 g/mol
Exact Mass608.26
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]-2,3-dihydro-1H-indene-2-carboxamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5Cc6ccccc6C5)cccc4C3=O)cccc12
InChIInChI=1S/C36H32N8O2/c1-20-17-38-36(40-31-14-21(2)43(3)42-31)41-32(20)27-18-37-33-25(27)10-7-13-30(33)44-19-28-26(35(44)46)11-6-12-29(28)39-34(45)24-15-22-8-4-5-9-23(22)16-24/h4-14,17-18,24,37H,15-16,19H2,1-3H3,(H,39,45)(H,38,40,41,42)
InChIKeyKPUHTPDNUWAALW-UHFFFAOYSA-N
XLogP6.23
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-carboxamide (CID 170672779) 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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-carboxamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(NC(=O)C5Cc6ccccc6C5)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]-2,3-dihydro-1H-indene-2-carboxamide?
The InChIKey is KPUHTPDNUWAALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O2/c1-20-17-38-36(40-31-14-21(2)43(3)42-31)41-32(20)27-18-37-33-25(27)10-7-13-30(33)44-19-28-26(35(44)46)11-6-12-29(28)39-34(45)24-15-22-8-4-5-9-23(22)16-24/h4-14,17-18,24,37H,15-16,19H2,1-3H3,(H,39,45)(H,38,40,41,42).
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]-2,3-dihydro-1H-indene-2-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]-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 608.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2,3-dihydro-1H-indene-2-carboxamide is sourced from PubChem (CID 170672779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).