ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate

C26H31F2N5O3 — CID 151385279

IUPACethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
SMILESCCOC(=O)C(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(CN4CCCC(F)(F)C4)cc3)nc21
InChIInChI=1S/C26H31F2N5O3/c1-4-36-24(35)18(3)33-22(34)11-10-21-14-29-25(31-23(21)33)30-17(2)20-8-6-19(7-9-20)15-32-13-5-12-26(27,28)16-32/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3,(H,29,30,31)/t17-,18?/m0/s1
InChIKeyOTGSUVPYBTVPDX-ZENAZSQFSA-N
MW499.56 g/mol
LogP4.32
Rot. Bonds8

About ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate

ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate (PubChem CID 151385279) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
PubChem CID151385279
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Nameethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
SMILESCCOC(=O)C(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(CN4CCCC(F)(F)C4)cc3)nc21
InChIInChI=1S/C26H31F2N5O3/c1-4-36-24(35)18(3)33-22(34)11-10-21-14-29-25(31-23(21)33)30-17(2)20-8-6-19(7-9-20)15-32-13-5-12-26(27,28)16-32/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3,(H,29,30,31)/t17-,18?/m0/s1
InChIKeyOTGSUVPYBTVPDX-ZENAZSQFSA-N
XLogP4.32
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate with MolForge

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Related Compounds

3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479611
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 151203060
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 151367866
2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 150961435
methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
CID 150217004
benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate
CID 150697088
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-(cyclopropylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 150995646
8-ethyl-2-[[(1S)-1-[4-[[(2R)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513346
8-ethyl-2-[[(1S)-1-[4-[[(2S)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513361
ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
CID 79369064
2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 156577999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The IUPAC name of ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate (CID 151385279) is ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The canonical SMILES for ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate is CCOC(=O)C(C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(CN4CCCC(F)(F)C4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
The InChIKey is OTGSUVPYBTVPDX-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-4-36-24(35)18(3)33-22(34)11-10-21-14-29-25(31-23(21)33)30-17(2)20-8-6-19(7-9-20)15-32-13-5-12-26(27,28)16-32/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3,(H,29,30,31)/t17-,18?/m0/s1.
What are the key properties of ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate?
ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate has a molecular weight of 499.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate is sourced from PubChem (CID 151385279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).