benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate

C26H25F2N5O4 — CID 69318841

IUPACbenzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate
SMILESCn1c(=O)c(N(C(=O)OCc2ccccc2)c2ccc(F)cc2F)cc2cnc(NC(C)(C)CO)nc21
InChIInChI=1S/C26H25F2N5O4/c1-26(2,15-34)31-24-29-13-17-11-21(23(35)32(3)22(17)30-24)33(20-10-9-18(27)12-19(20)28)25(36)37-14-16-7-5-4-6-8-16/h4-13,34H,14-15H2,1-3H3,(H,29,30,31)
InChIKeyYYXHTVGLFBNACG-UHFFFAOYSA-N
MW509.51 g/mol
LogP4.26
Rot. Bonds7

About benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate

benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate (PubChem CID 69318841) has the molecular formula C26H25F2N5O4 and a molecular weight of 509.51 g/mol. Its IUPAC name is benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate
PubChem CID69318841
Molecular FormulaC26H25F2N5O4
Molecular Weight509.51 g/mol
Exact Mass509.19
IUPAC Namebenzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate
SMILESCn1c(=O)c(N(C(=O)OCc2ccccc2)c2ccc(F)cc2F)cc2cnc(NC(C)(C)CO)nc21
InChIInChI=1S/C26H25F2N5O4/c1-26(2,15-34)31-24-29-13-17-11-21(23(35)32(3)22(17)30-24)33(20-10-9-18(27)12-19(20)28)25(36)37-14-16-7-5-4-6-8-16/h4-13,34H,14-15H2,1-3H3,(H,29,30,31)
InChIKeyYYXHTVGLFBNACG-UHFFFAOYSA-N
XLogP4.26
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate with MolForge

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Related Compounds

N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 62
CID 5330248
2-(dimethylamino)-N-[3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 24823021
2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 44530120
N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperidin-1-ylacetamide
CID 24822684
8-[(4-Fluorophenyl)methyl]-6-methyl-2-phenylmethoxypteridin-7-one
CID 3233195
8-[(4-Fluorophenyl)methyl]-2-phenylmethoxypteridin-7-one
CID 3235130
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 16663148
6-(2,4-difluoro-N-methylanilino)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626855
6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626919
6-[(4-Fluorophenyl)methyl]-2-[4-(2-hydroxyethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626986
2-[5-Benzyloxycarbonylamino-6-oxo-2-(4-pyridyl)-1,6-dihydro-1-pyrimidyl]-N-(1-benzyl-3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 21851419

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate?
The IUPAC name of benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate (CID 69318841) is benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate.
What is the SMILES notation for benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate?
The canonical SMILES for benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate is Cn1c(=O)c(N(C(=O)OCc2ccccc2)c2ccc(F)cc2F)cc2cnc(NC(C)(C)CO)nc21.
What is the InChIKey of benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate?
The InChIKey is YYXHTVGLFBNACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4/c1-26(2,15-34)31-24-29-13-17-11-21(23(35)32(3)22(17)30-24)33(20-10-9-18(27)12-19(20)28)25(36)37-14-16-7-5-4-6-8-16/h4-13,34H,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate?
benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate has a molecular weight of 509.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 69318841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).