benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C29H30N6O3S — CID 89005480

IUPACbenzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C29H30N6O3S/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33)/t25-,29-/m1/s1
InChIKeyAAVHECSCGJHGGR-VAVYLYDRSA-N
MW542.67 g/mol
LogP4.35
Rot. Bonds5

About benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 89005480) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID89005480
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Namebenzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C29H30N6O3S/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33)/t25-,29-/m1/s1
InChIKeyAAVHECSCGJHGGR-VAVYLYDRSA-N
XLogP4.35
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 89005480) is benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is AAVHECSCGJHGGR-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33)/t25-,29-/m1/s1.
What are the key properties of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89005480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).