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

C33H35FN8O4 — CID 165072731

IUPACmethyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
SMILESCOC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C33H35FN8O4/c1-40-13-15-41(16-14-40)29(20-45-2)31(43)38-27-9-6-8-22-23(27)11-12-24(22)30-26(34)18-35-33(39-30)37-21-17-36-42(19-21)28-10-5-4-7-25(28)32(44)46-3/h4-10,12,17-19,29H,11,13-16,20H2,1-3H3,(H,38,43)(H,35,37,39)/t29-/m1/s1
InChIKeyPYMAMSVLSIEJNV-GDLZYMKVSA-N
MW626.69 g/mol
LogP3.52
Rot. Bonds10

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

methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate (PubChem CID 165072731) has the molecular formula C33H35FN8O4 and a molecular weight of 626.69 g/mol. Its IUPAC name is methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
PubChem CID165072731
Molecular FormulaC33H35FN8O4
Molecular Weight626.69 g/mol
Exact Mass626.28
IUPAC Namemethyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate
SMILESCOC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C33H35FN8O4/c1-40-13-15-41(16-14-40)29(20-45-2)31(43)38-27-9-6-8-22-23(27)11-12-24(22)30-26(34)18-35-33(39-30)37-21-17-36-42(19-21)28-10-5-4-7-25(28)32(44)46-3/h4-10,12,17-19,29H,11,13-16,20H2,1-3H3,(H,38,43)(H,35,37,39)/t29-/m1/s1
InChIKeyPYMAMSVLSIEJNV-GDLZYMKVSA-N
XLogP3.52
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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4-Fluoro-2-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate
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(S)-4-Fluoro-2-(1-methyl-5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2(1H)-yl)benzyl acetate
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2-(5-(5-(2-Ethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2(1H)-yl)benzyl Acetate
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2-(5-(5-((2S,5R)-2,5-Dimethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2(1H)-yl)benzyl Acetate
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2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(8-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzyl acetate
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acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{8-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-ylamino]-imidazo[1,2-b]pyridazin-6-yl}-benzyl ester
CID 89611901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate (CID 165072731) is methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate is COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnn(-c3ccccc3C(=O)OC)c2)ncc1F)N1CCN(C)CC1.
What is the InChIKey of methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
The InChIKey is PYMAMSVLSIEJNV-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H35FN8O4/c1-40-13-15-41(16-14-40)29(20-45-2)31(43)38-27-9-6-8-22-23(27)11-12-24(22)30-26(34)18-35-33(39-30)37-21-17-36-42(19-21)28-10-5-4-7-25(28)32(44)46-3/h4-10,12,17-19,29H,11,13-16,20H2,1-3H3,(H,38,43)(H,35,37,39)/t29-/m1/s1.
What are the key properties of methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate?
methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate has a molecular weight of 626.69 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-fluoro-4-[4-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-3H-inden-1-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 165072731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).