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

C33H42F3N7O4 — CID 169313932

IUPACtert-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
SMILESC[C@@H](Nc1ncnc2[nH]c(=O)c(N3CCN(C4COC4)CC3)cc12)c1cccc(C(F)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C33H42F3N7O4/c1-20(23-6-5-7-25(27(23)34)33(35,36)21-8-10-43(11-9-21)31(45)47-32(2,3)4)39-28-24-16-26(30(44)40-29(24)38-19-37-28)42-14-12-41(13-15-42)22-17-46-18-22/h5-7,16,19-22H,8-15,17-18H2,1-4H3,(H2,37,38,39,40,44)/t20-/m1/s1
InChIKeyNAYFDKLSSGEWPP-HXUWFJFHSA-N
MW657.74 g/mol
LogP4.89
Rot. Bonds7

About 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

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 (PubChem CID 169313932) has the molecular formula C33H42F3N7O4 and a molecular weight of 657.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169313932
Molecular FormulaC33H42F3N7O4
Molecular Weight657.74 g/mol
Exact Mass657.33
IUPAC Nametert-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
SMILESC[C@@H](Nc1ncnc2[nH]c(=O)c(N3CCN(C4COC4)CC3)cc12)c1cccc(C(F)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C33H42F3N7O4/c1-20(23-6-5-7-25(27(23)34)33(35,36)21-8-10-43(11-9-21)31(45)47-32(2,3)4)39-28-24-16-26(30(44)40-29(24)38-19-37-28)42-14-12-41(13-15-42)22-17-46-18-22/h5-7,16,19-22H,8-15,17-18H2,1-4H3,(H2,37,38,39,40,44)/t20-/m1/s1
InChIKeyNAYFDKLSSGEWPP-HXUWFJFHSA-N
XLogP4.89
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114407
tert-butyl 4-[[3-[(1R)-1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-5-octoxy-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylate
CID 174192511
4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
CID 170308053
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-(4-methylsulfonylpiperazin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309744
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
CID 174240659
tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 170398745
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1ncnc2[nH]c(=O)c(N3CCN(C4COC4)CC3)cc12)c1cccc(C(F)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of 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?
The InChIKey is NAYFDKLSSGEWPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H42F3N7O4/c1-20(23-6-5-7-25(27(23)34)33(35,36)21-8-10-43(11-9-21)31(45)47-32(2,3)4)39-28-24-16-26(30(44)40-29(24)38-19-37-28)42-14-12-41(13-15-42)22-17-46-18-22/h5-7,16,19-22H,8-15,17-18H2,1-4H3,(H2,37,38,39,40,44)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.74 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169313932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).