N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C35H43FN10O3 — CID 154677269

IUPACN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3ccncc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C35H43FN10O3/c1-3-46-30(12-14-40-46)33(47)43-31(24-7-5-4-6-8-24)34(48)42-28-10-9-23(19-26(28)36)20-29(35(49)45-17-15-44(2)16-18-45)41-32-25-21-37-13-11-27(25)38-22-39-32/h9-14,19,21-22,24,29,31H,3-8,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,38,39,41)/t29-,31+/m1/s1
InChIKeyBQMDURYXWQBUCT-VEEOACQBSA-N
MW670.79 g/mol
LogP3.49
Rot. Bonds11

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154677269) has the molecular formula C35H43FN10O3 and a molecular weight of 670.79 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154677269
Molecular FormulaC35H43FN10O3
Molecular Weight670.79 g/mol
Exact Mass670.35
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3ccncc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C35H43FN10O3/c1-3-46-30(12-14-40-46)33(47)43-31(24-7-5-4-6-8-24)34(48)42-28-10-9-23(19-26(28)36)20-29(35(49)45-17-15-44(2)16-18-45)41-32-25-21-37-13-11-27(25)38-22-39-32/h9-14,19,21-22,24,29,31H,3-8,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,38,39,41)/t29-,31+/m1/s1
InChIKeyBQMDURYXWQBUCT-VEEOACQBSA-N
XLogP3.49
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.79
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 154677269) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncnc3ccncc23)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is BQMDURYXWQBUCT-VEEOACQBSA-N. The full InChI is InChI=1S/C35H43FN10O3/c1-3-46-30(12-14-40-46)33(47)43-31(24-7-5-4-6-8-24)34(48)42-28-10-9-23(19-26(28)36)20-29(35(49)45-17-15-44(2)16-18-45)41-32-25-21-37-13-11-27(25)38-22-39-32/h9-14,19,21-22,24,29,31H,3-8,15-18,20H2,1-2H3,(H,42,48)(H,43,47)(H,38,39,41)/t29-,31+/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 670.79 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(pyrido[4,3-d]pyrimidin-4-ylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154677269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).