(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one

C23H21N5OS — CID 69087432

IUPAC(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1
InChIInChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1
InChIKeyKXRLKWFHHPBXMO-QHCPKHFHSA-N
MW415.52 g/mol
LogP3.64
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 69087432) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID69087432
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1
InChIInChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1
InChIKeyKXRLKWFHHPBXMO-QHCPKHFHSA-N
XLogP3.64
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one (CID 69087432) is (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2-c2cccnc2)c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is KXRLKWFHHPBXMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-4-6-15-9-17(14-26-12-15)21-18(16-7-5-8-25-13-16)10-19(30-21)23(2)11-20(29)28(3)22(24)27-23/h5,7-10,12-14H,11H2,1-3H3,(H2,24,27)/t23-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 69087432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).