(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol

C22H19N5OS — CID 155340995

IUPAC(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@](C)(O)c4scnc4C)c3)ccc2n1
InChIInChI=1S/C22H19N5OS/c1-13-20(29-12-24-13)22(3,28)10-9-15-5-4-6-16(11-15)17-7-8-18-19(27-17)21(23)26-14(2)25-18/h4-8,11-12,28H,1-3H3,(H2,23,25,26)/t22-/m0/s1
InChIKeyJPEVZGDIBHDIMA-QFIPXVFZSA-N
MW401.50 g/mol
LogP3.61
Rot. Bonds2

About (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol

(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol (PubChem CID 155340995) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol
PubChem CID155340995
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@](C)(O)c4scnc4C)c3)ccc2n1
InChIInChI=1S/C22H19N5OS/c1-13-20(29-12-24-13)22(3,28)10-9-15-5-4-6-16(11-15)17-7-8-18-19(27-17)21(23)26-14(2)25-18/h4-8,11-12,28H,1-3H3,(H2,23,25,26)/t22-/m0/s1
InChIKeyJPEVZGDIBHDIMA-QFIPXVFZSA-N
XLogP3.61
TPSA97.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol?
The IUPAC name of (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol (CID 155340995) is (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol.
What is the SMILES notation for (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol?
The canonical SMILES for (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol is Cc1nc(N)c2nc(-c3cccc(C#C[C@](C)(O)c4scnc4C)c3)ccc2n1.
What is the InChIKey of (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol?
The InChIKey is JPEVZGDIBHDIMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-13-20(29-12-24-13)22(3,28)10-9-15-5-4-6-16(11-15)17-7-8-18-19(27-17)21(23)26-14(2)25-18/h4-8,11-12,28H,1-3H3,(H2,23,25,26)/t22-/m0/s1.
What are the key properties of (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol?
(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol has a molecular weight of 401.50 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol is sourced from PubChem (CID 155340995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).