N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide

C29H31N9O2 — CID 170672864

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cccnc4)C3)cccc12
InChIInChI=1S/C29H31N9O2/c1-18-13-32-29(34-25-12-19(2)37(3)36-25)35-27(18)23-15-31-28-22(23)7-4-8-24(28)33-26(39)17-38-11-9-21(16-38)40-20-6-5-10-30-14-20/h4-8,10,12-15,21,31H,9,11,16-17H2,1-3H3,(H,33,39)(H,32,34,35,36)/t21-/m0/s1
InChIKeyFHKDNQQTLRVTIH-NRFANRHFSA-N
MW537.63 g/mol
LogP4.21
Rot. Bonds8

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide (PubChem CID 170672864) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide
PubChem CID170672864
Molecular FormulaC29H31N9O2
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cccnc4)C3)cccc12
InChIInChI=1S/C29H31N9O2/c1-18-13-32-29(34-25-12-19(2)37(3)36-25)35-27(18)23-15-31-28-22(23)7-4-8-24(28)33-26(39)17-38-11-9-21(16-38)40-20-6-5-10-30-14-20/h4-8,10,12-15,21,31H,9,11,16-17H2,1-3H3,(H,33,39)(H,32,34,35,36)/t21-/m0/s1
InChIKeyFHKDNQQTLRVTIH-NRFANRHFSA-N
XLogP4.21
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide (CID 170672864) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cccnc4)C3)cccc12.
What is the InChIKey of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide?
The InChIKey is FHKDNQQTLRVTIH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-18-13-32-29(34-25-12-19(2)37(3)36-25)35-27(18)23-15-31-28-22(23)7-4-8-24(28)33-26(39)17-38-11-9-21(16-38)40-20-6-5-10-30-14-20/h4-8,10,12-15,21,31H,9,11,16-17H2,1-3H3,(H,33,39)(H,32,34,35,36)/t21-/m0/s1.
What are the key properties of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide has a molecular weight of 537.63 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).