methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate

C32H34FN9O4 — CID 175200427

IUPACmethyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cnn(-c5ccccc5C(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C32H34FN9O4/c1-40-11-13-41(14-12-40)27(19-45-2)30(43)38-25-9-6-8-21-23(16-34-29(21)25)28-24(33)17-35-32(39-28)37-20-15-36-42(18-20)26-10-5-4-7-22(26)31(44)46-3/h4-10,15-18,27,34H,11-14,19H2,1-3H3,(H,38,43)(H,35,37,39)
InChIKeyLXNMLMMZSBZSIN-UHFFFAOYSA-N
MW627.68 g/mol
LogP3.68
Rot. Bonds10

About methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate

methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate (PubChem CID 175200427) has the molecular formula C32H34FN9O4 and a molecular weight of 627.68 g/mol. Its IUPAC name is methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
PubChem CID175200427
Molecular FormulaC32H34FN9O4
Molecular Weight627.68 g/mol
Exact Mass627.27
IUPAC Namemethyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cnn(-c5ccccc5C(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C32H34FN9O4/c1-40-11-13-41(14-12-40)27(19-45-2)30(43)38-25-9-6-8-21-23(16-34-29(21)25)28-24(33)17-35-32(39-28)37-20-15-36-42(18-20)26-10-5-4-7-22(26)31(44)46-3/h4-10,15-18,27,34H,11-14,19H2,1-3H3,(H,38,43)(H,35,37,39)
InChIKeyLXNMLMMZSBZSIN-UHFFFAOYSA-N
XLogP3.68
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate (CID 175200427) is methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cnn(-c5ccccc5C(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The InChIKey is LXNMLMMZSBZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O4/c1-40-11-13-41(14-12-40)27(19-45-2)30(43)38-25-9-6-8-21-23(16-34-29(21)25)28-24(33)17-35-32(39-28)37-20-15-36-42(18-20)26-10-5-4-7-22(26)31(44)46-3/h4-10,15-18,27,34H,11-14,19H2,1-3H3,(H,38,43)(H,35,37,39).
What are the key properties of methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate has a molecular weight of 627.68 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-fluoro-4-[7-[[3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 175200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).