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

C33H40N12O2 — CID 170672911

IUPACN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCN(C)CC5)ncn4)C3)cccc12
InChIInChI=1S/C33H40N12O2/c1-21-16-35-33(39-27-14-22(2)43(4)41-27)40-31(21)25-17-34-32-24(25)6-5-7-26(32)38-29(46)19-44-9-8-23(18-44)47-30-15-28(36-20-37-30)45-12-10-42(3)11-13-45/h5-7,14-17,20,23,34H,8-13,18-19H2,1-4H3,(H,38,46)(H,35,39,40,41)/t23-/m0/s1
InChIKeyJICVRJPXOLHLLF-QHCPKHFHSA-N
MW636.77 g/mol
LogP3.35
Rot. Bonds9

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (PubChem CID 170672911) has the molecular formula C33H40N12O2 and a molecular weight of 636.77 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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
PubChem CID170672911
Molecular FormulaC33H40N12O2
Molecular Weight636.77 g/mol
Exact Mass636.34
IUPAC NameN-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCN(C)CC5)ncn4)C3)cccc12
InChIInChI=1S/C33H40N12O2/c1-21-16-35-33(39-27-14-22(2)43(4)41-27)40-31(21)25-17-34-32-24(25)6-5-7-26(32)38-29(46)19-44-9-8-23(18-44)47-30-15-28(36-20-37-30)45-12-10-42(3)11-13-45/h5-7,14-17,20,23,34H,8-13,18-19H2,1-4H3,(H,38,46)(H,35,39,40,41)/t23-/m0/s1
InChIKeyJICVRJPXOLHLLF-QHCPKHFHSA-N
XLogP3.35
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-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-[6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide (CID 170672911) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cc(N5CCN(C)CC5)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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide?
The InChIKey is JICVRJPXOLHLLF-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H40N12O2/c1-21-16-35-33(39-27-14-22(2)43(4)41-27)40-31(21)25-17-34-32-24(25)6-5-7-26(32)38-29(46)19-44-9-8-23(18-44)47-30-15-28(36-20-37-30)45-12-10-42(3)11-13-45/h5-7,14-17,20,23,34H,8-13,18-19H2,1-4H3,(H,38,46)(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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide has a molecular weight of 636.77 g/mol, XLogP of 3.35, 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-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).