(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one

C24H25FN4OS — CID 59388467

IUPAC(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one
SMILESCC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccnc3F)cs2)cc1
InChIInChI=1S/C24H25FN4OS/c1-14(2)15-7-9-16(10-8-15)20-22(30)29(4)23(26)28-24(20,3)19-12-17(13-31-19)18-6-5-11-27-21(18)25/h5-14,20H,1-4H3,(H2,26,28)/t20-,24+/m0/s1
InChIKeyZXSQYEMRZLWVBO-GBXCKJPGSA-N
MW436.56 g/mol
LogP4.86
Rot. Bonds4

About (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one

(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one (PubChem CID 59388467) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one
PubChem CID59388467
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one
SMILESCC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccnc3F)cs2)cc1
InChIInChI=1S/C24H25FN4OS/c1-14(2)15-7-9-16(10-8-15)20-22(30)29(4)23(26)28-24(20,3)19-12-17(13-31-19)18-6-5-11-27-21(18)25/h5-14,20H,1-4H3,(H2,26,28)/t20-,24+/m0/s1
InChIKeyZXSQYEMRZLWVBO-GBXCKJPGSA-N
XLogP4.86
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one (CID 59388467) is (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one is CC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccnc3F)cs2)cc1.
What is the InChIKey of (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one?
The InChIKey is ZXSQYEMRZLWVBO-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-14(2)15-7-9-16(10-8-15)20-22(30)29(4)23(26)28-24(20,3)19-12-17(13-31-19)18-6-5-11-27-21(18)25/h5-14,20H,1-4H3,(H2,26,28)/t20-,24+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one has a molecular weight of 436.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 59388467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).