[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate

C25H28ClN7O4 — CID 175075137

IUPAC[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)n1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H28ClN7O4/c1-14(2)33-12-17(10-19(23(33)35)15-5-7-16(26)8-6-15)30-22-20(21(27)34)11-29-25(31-22)32-9-3-4-18(13-32)37-24(28)36/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H2,27,34)(H2,28,36)(H,29,30,31)/t18-/m0/s1
InChIKeyKAYKMMHINVEVKJ-SFHVURJKSA-N
MW526.00 g/mol
LogP3.45
Rot. Bonds7

About [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate

[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate (PubChem CID 175075137) has the molecular formula C25H28ClN7O4 and a molecular weight of 526.00 g/mol. Its IUPAC name is [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
PubChem CID175075137
Molecular FormulaC25H28ClN7O4
Molecular Weight526.00 g/mol
Exact Mass525.19
IUPAC Name[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)n1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H28ClN7O4/c1-14(2)33-12-17(10-19(23(33)35)15-5-7-16(26)8-6-15)30-22-20(21(27)34)11-29-25(31-22)32-9-3-4-18(13-32)37-24(28)36/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H2,27,34)(H2,28,36)(H,29,30,31)/t18-/m0/s1
InChIKeyKAYKMMHINVEVKJ-SFHVURJKSA-N
XLogP3.45
TPSA158.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.00
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate (CID 175075137) is [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate is CC(C)n1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The InChIKey is KAYKMMHINVEVKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClN7O4/c1-14(2)33-12-17(10-19(23(33)35)15-5-7-16(26)8-6-15)30-22-20(21(27)34)11-29-25(31-22)32-9-3-4-18(13-32)37-24(28)36/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H2,27,34)(H2,28,36)(H,29,30,31)/t18-/m0/s1.
What are the key properties of [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate has a molecular weight of 526.00 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175075137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).