N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide

C33H39N11O2 — CID 170673144

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCCC5)ncn4)C3)cccc12
InChIInChI=1S/C33H39N11O2/c1-21-16-35-33(39-27-14-22(2)42(3)41-27)40-31(21)25-17-34-32-24(25)8-7-9-26(32)38-29(45)19-43-13-10-23(18-43)46-30-15-28(36-20-37-30)44-11-5-4-6-12-44/h7-9,14-17,20,23,34H,4-6,10-13,18-19H2,1-3H3,(H,38,45)(H,35,39,40,41)/t23-/m0/s1
InChIKeyKTAVVIGEVSFTJR-QHCPKHFHSA-N
MW621.75 g/mol
LogP4.59
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170673144) has the molecular formula C33H39N11O2 and a molecular weight of 621.75 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-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170673144
Molecular FormulaC33H39N11O2
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCCC5)ncn4)C3)cccc12
InChIInChI=1S/C33H39N11O2/c1-21-16-35-33(39-27-14-22(2)42(3)41-27)40-31(21)25-17-34-32-24(25)8-7-9-26(32)38-29(45)19-43-13-10-23(18-43)46-30-15-28(36-20-37-30)44-11-5-4-6-12-44/h7-9,14-17,20,23,34H,4-6,10-13,18-19H2,1-3H3,(H,38,45)(H,35,39,40,41)/t23-/m0/s1
InChIKeyKTAVVIGEVSFTJR-QHCPKHFHSA-N
XLogP4.59
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (CID 170673144) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCCCC5)ncn4)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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is KTAVVIGEVSFTJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39N11O2/c1-21-16-35-33(39-27-14-22(2)42(3)41-27)40-31(21)25-17-34-32-24(25)8-7-9-26(32)38-29(45)19-43-13-10-23(18-43)46-30-15-28(36-20-37-30)44-11-5-4-6-12-44/h7-9,14-17,20,23,34H,4-6,10-13,18-19H2,1-3H3,(H,38,45)(H,35,39,40,41)/t23-/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-(6-piperidin-1-ylpyrimidin-4-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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 621.75 g/mol, XLogP of 4.59, 9 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-(6-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).