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

C31H34FN11O2 — CID 170672833

IUPAC2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NC5CC5)ncc4F)C3)cccc12
InChIInChI=1S/C31H34FN11O2/c1-17-12-34-31(38-25-11-18(2)42(3)41-25)39-27(17)22-13-33-28-21(22)5-4-6-24(28)37-26(44)16-43-10-9-20(15-43)45-29-23(32)14-35-30(40-29)36-19-7-8-19/h4-6,11-14,19-20,33H,7-10,15-16H2,1-3H3,(H,37,44)(H,35,36,40)(H,34,38,39,41)/t20-/m0/s1
InChIKeyGUPARFNCHKUMAO-FQEVSTJZSA-N
MW611.69 g/mol
LogP4.31
Rot. Bonds10

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

2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672833) has the molecular formula C31H34FN11O2 and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672833
Molecular FormulaC31H34FN11O2
Molecular Weight611.69 g/mol
Exact Mass611.29
IUPAC Name2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NC5CC5)ncc4F)C3)cccc12
InChIInChI=1S/C31H34FN11O2/c1-17-12-34-31(38-25-11-18(2)42(3)41-25)39-27(17)22-13-33-28-21(22)5-4-6-24(28)37-26(44)16-43-10-9-20(15-43)45-29-23(32)14-35-30(40-29)36-19-7-8-19/h4-6,11-14,19-20,33H,7-10,15-16H2,1-3H3,(H,37,44)(H,35,36,40)(H,34,38,39,41)/t20-/m0/s1
InChIKeyGUPARFNCHKUMAO-FQEVSTJZSA-N
XLogP4.31
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672833) is 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nc(NC5CC5)ncc4F)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is GUPARFNCHKUMAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34FN11O2/c1-17-12-34-31(38-25-11-18(2)42(3)41-25)39-27(17)22-13-33-28-21(22)5-4-6-24(28)37-26(44)16-43-10-9-20(15-43)45-29-23(32)14-35-30(40-29)36-19-7-8-19/h4-6,11-14,19-20,33H,7-10,15-16H2,1-3H3,(H,37,44)(H,35,36,40)(H,34,38,39,41)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 611.69 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-(cyclopropylamino)-5-fluoropyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).