[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate

C26H29ClFN5O4 — CID 84973115

IUPAC[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O
InChIInChI=1S/C26H29ClFN5O4/c1-26(2,29)24(35)37-15-22(17-3-4-19(27)20(28)13-17)33-10-6-16(14-23(33)34)21-5-9-30-25(32-21)31-18-7-11-36-12-8-18/h3-6,9-10,13-14,18,22H,7-8,11-12,15,29H2,1-2H3,(H,30,31,32)/t22-/m1/s1
InChIKeyVUQWHFIOPIVZOL-JOCHJYFZSA-N
MW530.00 g/mol
LogP3.56
Rot. Bonds8

About [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate

[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate (PubChem CID 84973115) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate
PubChem CID84973115
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC Name[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O
InChIInChI=1S/C26H29ClFN5O4/c1-26(2,29)24(35)37-15-22(17-3-4-19(27)20(28)13-17)33-10-6-16(14-23(33)34)21-5-9-30-25(32-21)31-18-7-11-36-12-8-18/h3-6,9-10,13-14,18,22H,7-8,11-12,15,29H2,1-2H3,(H,30,31,32)/t22-/m1/s1
InChIKeyVUQWHFIOPIVZOL-JOCHJYFZSA-N
XLogP3.56
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide
CID 60198532
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727256
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727944
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3,4-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160981
1-[1-(3-Chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate?
The IUPAC name of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate (CID 84973115) is [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate.
What is the SMILES notation for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate?
The canonical SMILES for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate is CC(C)(N)C(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.
What is the InChIKey of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate?
The InChIKey is VUQWHFIOPIVZOL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-26(2,29)24(35)37-15-22(17-3-4-19(27)20(28)13-17)33-10-6-16(14-23(33)34)21-5-9-30-25(32-21)31-18-7-11-36-12-8-18/h3-6,9-10,13-14,18,22H,7-8,11-12,15,29H2,1-2H3,(H,30,31,32)/t22-/m1/s1.
What are the key properties of [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate?
[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate has a molecular weight of 530.00 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 84973115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).