tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C31H40F2N6O5S — CID 164529624

IUPACtert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)C3CCCC3)c2F)cc2cnc(NCCC3CCN(C(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C31H40F2N6O5S/c1-31(2,3)44-30(41)39-15-12-19(13-16-39)11-14-34-29-35-18-20-17-22(28(40)38(4)27(20)36-29)25-23(32)9-10-24(26(25)33)37-45(42,43)21-7-5-6-8-21/h9-10,17-19,21,37H,5-8,11-16H2,1-4H3,(H,34,35,36)
InChIKeyZTROXFYMMXPSGE-UHFFFAOYSA-N
MW646.76 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 164529624) has the molecular formula C31H40F2N6O5S and a molecular weight of 646.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID164529624
Molecular FormulaC31H40F2N6O5S
Molecular Weight646.76 g/mol
Exact Mass646.27
IUPAC Nametert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)C3CCCC3)c2F)cc2cnc(NCCC3CCN(C(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C31H40F2N6O5S/c1-31(2,3)44-30(41)39-15-12-19(13-16-39)11-14-34-29-35-18-20-17-22(28(40)38(4)27(20)36-29)25-23(32)9-10-24(26(25)33)37-45(42,43)21-7-5-6-8-21/h9-10,17-19,21,37H,5-8,11-16H2,1-4H3,(H,34,35,36)
InChIKeyZTROXFYMMXPSGE-UHFFFAOYSA-N
XLogP5.41
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 164529646
N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291172
tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167122151
tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 164529616
tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
CID 169291173
tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate
CID 164529626
N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide
CID 164529607
tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate
CID 164529662
N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291191
4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
CID 175464634
(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 164529714
N-[3-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclobutyl]acetamide
CID 164529666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 164529624) is tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)C3CCCC3)c2F)cc2cnc(NCCC3CCN(C(=O)OC(C)(C)C)CC3)nc21.
What is the InChIKey of tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is ZTROXFYMMXPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O5S/c1-31(2,3)44-30(41)39-15-12-19(13-16-39)11-14-34-29-35-18-20-17-22(28(40)38(4)27(20)36-29)25-23(32)9-10-24(26(25)33)37-45(42,43)21-7-5-6-8-21/h9-10,17-19,21,37H,5-8,11-16H2,1-4H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 646.76 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164529624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).