2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide

C40H47FN8O4 — CID 142727268

IUPAC2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(=O)NCc3ccccc3)C[C@H](CC(=O)NCc3ccccc3)C2)n1
InChIInChI=1S/C40H47FN8O4/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)45-40-44-25-34(41)39(46-40)49-26-31(20-37(51)42-23-29-9-5-3-6-10-29)19-32(27-49)21-38(52)43-24-30-11-7-4-8-12-30/h3-14,22,25,31-32H,15-21,23-24,26-27H2,1-2H3,(H,42,51)(H,43,52)(H,44,45,46)/t31-,32+
InChIKeyXLCVJESJPSZYOZ-MEKGRNQZSA-N
MW722.87 g/mol
LogP4.89
Rot. Bonds13

About 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide (PubChem CID 142727268) has the molecular formula C40H47FN8O4 and a molecular weight of 722.87 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide
PubChem CID142727268
Molecular FormulaC40H47FN8O4
Molecular Weight722.87 g/mol
Exact Mass722.37
IUPAC Name2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(=O)NCc3ccccc3)C[C@H](CC(=O)NCc3ccccc3)C2)n1
InChIInChI=1S/C40H47FN8O4/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)45-40-44-25-34(41)39(46-40)49-26-31(20-37(51)42-23-29-9-5-3-6-10-29)19-32(27-49)21-38(52)43-24-30-11-7-4-8-12-30/h3-14,22,25,31-32H,15-21,23-24,26-27H2,1-2H3,(H,42,51)(H,43,52)(H,44,45,46)/t31-,32+
InChIKeyXLCVJESJPSZYOZ-MEKGRNQZSA-N
XLogP4.89
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.87
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide with MolForge

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Related Compounds

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N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
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2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
Dclk1-IN-1
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5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
N-[3-[7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341295
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341488
N-[3-[3-cyclopropyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341489
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide?
The IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide (CID 142727268) is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide?
The canonical SMILES for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(=O)NCc3ccccc3)C[C@H](CC(=O)NCc3ccccc3)C2)n1.
What is the InChIKey of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide?
The InChIKey is XLCVJESJPSZYOZ-MEKGRNQZSA-N. The full InChI is InChI=1S/C40H47FN8O4/c1-28(50)47-15-17-48(18-16-47)33-13-14-35(36(22-33)53-2)45-40-44-25-34(41)39(46-40)49-26-31(20-37(51)42-23-29-9-5-3-6-10-29)19-32(27-49)21-38(52)43-24-30-11-7-4-8-12-30/h3-14,22,25,31-32H,15-21,23-24,26-27H2,1-2H3,(H,42,51)(H,43,52)(H,44,45,46)/t31-,32+.
What are the key properties of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide?
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide has a molecular weight of 722.87 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-(benzylamino)-2-oxoethyl]piperidin-3-yl]-N-benzylacetamide is sourced from PubChem (CID 142727268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).