2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C27H26N6OS — CID 59388336

IUPAC2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1
InChIInChI=1S/C27H26N6OS/c1-6-7-20-13-21(31-16-30-20)18-12-22(35-14-18)27(4)23(24(34)33(5)25(29)32-27)17-8-10-19(11-9-17)26(2,3)15-28/h8-14,16,23H,1-5H3,(H2,29,32)/t23-,27+/m0/s1
InChIKeyLLCAOTHMRVLFFE-WNCULLNHSA-N
MW482.61 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 59388336) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
PubChem CID59388336
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1
InChIInChI=1S/C27H26N6OS/c1-6-7-20-13-21(31-16-30-20)18-12-22(35-14-18)27(4)23(24(34)33(5)25(29)32-27)17-8-10-19(11-9-17)26(2,3)15-28/h8-14,16,23H,1-5H3,(H2,29,32)/t23-,27+/m0/s1
InChIKeyLLCAOTHMRVLFFE-WNCULLNHSA-N
XLogP4.16
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388078
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 70129656
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 161220481
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339
(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59387319
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70304475
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005057
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460959
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115769
3-[5-[(4S,5R)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70130177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 59388336) is 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)ncn1.
What is the InChIKey of 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is LLCAOTHMRVLFFE-WNCULLNHSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-6-7-20-13-21(31-16-30-20)18-12-22(35-14-18)27(4)23(24(34)33(5)25(29)32-27)17-8-10-19(11-9-17)26(2,3)15-28/h8-14,16,23H,1-5H3,(H2,29,32)/t23-,27+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 482.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59388336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).