tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate

C26H31F3N6O3 — CID 164918596

IUPACtert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C26H31F3N6O3/c1-14(16-7-6-8-17(20(16)27)21(28)29)30-22-18-13-19(24(36)33-23(18)32-15(2)31-22)34-9-11-35(12-10-34)25(37)38-26(3,4)5/h6-8,13-14,21H,9-12H2,1-5H3,(H2,30,31,32,33,36)/t14-/m1/s1
InChIKeySKDKLCPYFKGGCD-CQSZACIVSA-N
MW532.57 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 164918596) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID164918596
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Nametert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C26H31F3N6O3/c1-14(16-7-6-8-17(20(16)27)21(28)29)30-22-18-13-19(24(36)33-23(18)32-15(2)31-22)34-9-11-35(12-10-34)25(37)38-26(3,4)5/h6-8,13-14,21H,9-12H2,1-5H3,(H2,30,31,32,33,36)/t14-/m1/s1
InChIKeySKDKLCPYFKGGCD-CQSZACIVSA-N
XLogP4.93
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918097
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
tert-butyl 4-(4-chloro-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)piperazine-1-carboxylate
CID 164918124
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 164596773
6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918378
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-N-pyridin-2-yl-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172821732
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide
CID 166884861
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172750300
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 164918596) is tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)[nH]c2n1.
What is the InChIKey of tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is SKDKLCPYFKGGCD-CQSZACIVSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-14(16-7-6-8-17(20(16)27)21(28)29)30-22-18-13-19(24(36)33-23(18)32-15(2)31-22)34-9-11-35(12-10-34)25(37)38-26(3,4)5/h6-8,13-14,21H,9-12H2,1-5H3,(H2,30,31,32,33,36)/t14-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164918596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).