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

C32H37N11O3 — CID 170672998

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cnc(N5CCOCC5)nc4)C3)cccc12
InChIInChI=1S/C32H37N11O3/c1-20-14-34-31(38-27-13-21(2)41(3)40-27)39-29(20)25-17-33-30-24(25)5-4-6-26(30)37-28(44)19-42-8-7-22(18-42)46-23-15-35-32(36-16-23)43-9-11-45-12-10-43/h4-6,13-17,22,33H,7-12,18-19H2,1-3H3,(H,37,44)(H,34,38,39,40)/t22-/m0/s1
InChIKeyFWMFTTVRKGBSSC-QFIPXVFZSA-N
MW623.72 g/mol
LogP3.44
Rot. Bonds9

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170672998) has the molecular formula C32H37N11O3 and a molecular weight of 623.72 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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170672998
Molecular FormulaC32H37N11O3
Molecular Weight623.72 g/mol
Exact Mass623.31
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cnc(N5CCOCC5)nc4)C3)cccc12
InChIInChI=1S/C32H37N11O3/c1-20-14-34-31(38-27-13-21(2)41(3)40-27)39-29(20)25-17-33-30-24(25)5-4-6-26(30)37-28(44)19-42-8-7-22(18-42)46-23-15-35-32(36-16-23)43-9-11-45-12-10-43/h4-6,13-17,22,33H,7-12,18-19H2,1-3H3,(H,37,44)(H,34,38,39,40)/t22-/m0/s1
InChIKeyFWMFTTVRKGBSSC-QFIPXVFZSA-N
XLogP3.44
TPSA151.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide (CID 170672998) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cnc(N5CCOCC5)nc4)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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is FWMFTTVRKGBSSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H37N11O3/c1-20-14-34-31(38-27-13-21(2)41(3)40-27)39-29(20)25-17-33-30-24(25)5-4-6-26(30)37-28(44)19-42-8-7-22(18-42)46-23-15-35-32(36-16-23)43-9-11-45-12-10-43/h4-6,13-17,22,33H,7-12,18-19H2,1-3H3,(H,37,44)(H,34,38,39,40)/t22-/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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide?
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 623.72 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-(2-morpholin-4-ylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).