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

C31H36FN11O2 — CID 170673087

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCCN(C)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C31H36FN11O2/c1-6-41(4)29-23(32)15-35-31(39-29)45-20-10-11-43(16-20)17-26(44)36-24-9-7-8-21-22(14-33-28(21)24)27-18(2)13-34-30(38-27)37-25-12-19(3)42(5)40-25/h7-9,12-15,20,33H,6,10-11,16-17H2,1-5H3,(H,36,44)(H,34,37,38,40)/t20-/m0/s1
InChIKeyFMCAXFAFDMICIM-FQEVSTJZSA-N
MW613.70 g/mol
LogP4.20
Rot. Bonds10

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170673087) has the molecular formula C31H36FN11O2 and a molecular weight of 613.70 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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170673087
Molecular FormulaC31H36FN11O2
Molecular Weight613.70 g/mol
Exact Mass613.30
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
SMILESCCN(C)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F
InChIInChI=1S/C31H36FN11O2/c1-6-41(4)29-23(32)15-35-31(39-29)45-20-10-11-43(16-20)17-26(44)36-24-9-7-8-21-22(14-33-28(21)24)27-18(2)13-34-30(38-27)37-25-12-19(3)42(5)40-25/h7-9,12-15,20,33H,6,10-11,16-17H2,1-5H3,(H,36,44)(H,34,37,38,40)/t20-/m0/s1
InChIKeyFMCAXFAFDMICIM-FQEVSTJZSA-N
XLogP4.20
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide (CID 170673087) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is CCN(C)c1nc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)ncc1F.
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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is FMCAXFAFDMICIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36FN11O2/c1-6-41(4)29-23(32)15-35-31(39-29)45-20-10-11-43(16-20)17-26(44)36-24-9-7-8-21-22(14-33-28(21)24)27-18(2)13-34-30(38-27)37-25-12-19(3)42(5)40-25/h7-9,12-15,20,33H,6,10-11,16-17H2,1-5H3,(H,36,44)(H,34,37,38,40)/t20-/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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 613.70 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[ethyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).