2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine

C21H17N5S — CID 155363999

IUPAC2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@H](C)c4nccs4)c3)ccc2n1
InChIInChI=1S/C21H17N5S/c1-13(21-23-10-11-27-21)6-7-15-4-3-5-16(12-15)17-8-9-18-19(26-17)20(22)25-14(2)24-18/h3-5,8-13H,1-2H3,(H2,22,24,25)/t13-/m0/s1
InChIKeyCEZXLRQNGZOULL-ZDUSSCGKSA-N
MW371.47 g/mol
LogP4.19
Rot. Bonds2

About 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine

2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 155363999) has the molecular formula C21H17N5S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID155363999
Molecular FormulaC21H17N5S
Molecular Weight371.47 g/mol
Exact Mass371.12
IUPAC Name2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@H](C)c4nccs4)c3)ccc2n1
InChIInChI=1S/C21H17N5S/c1-13(21-23-10-11-27-21)6-7-15-4-3-5-16(12-15)17-8-9-18-19(26-17)20(22)25-14(2)24-18/h3-5,8-13H,1-2H3,(H2,22,24,25)/t13-/m0/s1
InChIKeyCEZXLRQNGZOULL-ZDUSSCGKSA-N
XLogP4.19
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.19
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 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 155363999) is 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1nc(N)c2nc(-c3cccc(C#C[C@H](C)c4nccs4)c3)ccc2n1.
What is the InChIKey of 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is CEZXLRQNGZOULL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17N5S/c1-13(21-23-10-11-27-21)6-7-15-4-3-5-16(12-15)17-8-9-18-19(26-17)20(22)25-14(2)24-18/h3-5,8-13H,1-2H3,(H2,22,24,25)/t13-/m0/s1.
What are the key properties of 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 371.47 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 155363999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).