5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C26H25N5O2S — CID 59388545

IUPAC5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5O2S/c1-25(21-11-19(15-34-21)18-10-16(12-27)13-29-14-18)22(23(32)31(2)24(28)30-25)17-4-6-20(7-5-17)26(33)8-3-9-26/h4-7,10-11,13-15,22,33H,3,8-9H2,1-2H3,(H2,28,30)/t22?,25-/m1/s1
InChIKeyVVIVMWUDHZCGHQ-NRWPOFLRSA-N
MW471.59 g/mol
LogP3.84
Rot. Bonds4

About 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 59388545) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID59388545
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5O2S/c1-25(21-11-19(15-34-21)18-10-16(12-27)13-29-14-18)22(23(32)31(2)24(28)30-25)17-4-6-20(7-5-17)26(33)8-3-9-26/h4-7,10-11,13-15,22,33H,3,8-9H2,1-2H3,(H2,28,30)/t22?,25-/m1/s1
InChIKeyVVIVMWUDHZCGHQ-NRWPOFLRSA-N
XLogP3.84
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 59388545) is 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is VVIVMWUDHZCGHQ-NRWPOFLRSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-25(21-11-19(15-34-21)18-10-16(12-27)13-29-14-18)22(23(32)31(2)24(28)30-25)17-4-6-20(7-5-17)26(33)8-3-9-26/h4-7,10-11,13-15,22,33H,3,8-9H2,1-2H3,(H2,28,30)/t22?,25-/m1/s1.
What are the key properties of 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 471.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59388545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).