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

C33H39N11O2 — CID 170673093

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(N5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C33H39N11O2/c1-21-17-36-32(38-27-16-22(2)42(3)41-27)40-30(21)25-18-35-31-24(25)8-7-9-26(31)37-28(45)20-43-15-11-23(19-43)46-29-10-12-34-33(39-29)44-13-5-4-6-14-44/h7-10,12,16-18,23,35H,4-6,11,13-15,19-20H2,1-3H3,(H,37,45)(H,36,38,40,41)/t23-/m0/s1
InChIKeyZEVHFBMMCJKOPH-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-(2-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-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170673093) 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-(2-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-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
PubChem CID170673093
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-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccnc(N5CCCCC5)n4)C3)cccc12
InChIInChI=1S/C33H39N11O2/c1-21-17-36-32(38-27-16-22(2)42(3)41-27)40-30(21)25-18-35-31-24(25)8-7-9-26(31)37-28(45)20-43-15-11-23(19-43)46-29-10-12-34-33(39-29)44-13-5-4-6-14-44/h7-10,12,16-18,23,35H,4-6,11,13-15,19-20H2,1-3H3,(H,37,45)(H,36,38,40,41)/t23-/m0/s1
InChIKeyZEVHFBMMCJKOPH-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

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-piperidin-1-ylpyrimidin-4-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-(2-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-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide (CID 170673093) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-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-(2-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-(2-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](Oc4ccnc(N5CCCCC5)n4)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-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide?
The InChIKey is ZEVHFBMMCJKOPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39N11O2/c1-21-17-36-32(38-27-16-22(2)42(3)41-27)40-30(21)25-18-35-31-24(25)8-7-9-26(31)37-28(45)20-43-15-11-23(19-43)46-29-10-12-34-33(39-29)44-13-5-4-6-14-44/h7-10,12,16-18,23,35H,4-6,11,13-15,19-20H2,1-3H3,(H,37,45)(H,36,38,40,41)/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-(2-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-(2-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-(2-piperidin-1-ylpyrimidin-4-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170673093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).