1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol

C26H27N5OS — CID 137426052

IUPAC1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C26H27N5OS/c1-3-26(2,32)12-9-20-17-33-23-22(20)30-24(19-10-13-28-14-11-19)31-25(23)29-16-21(27)15-18-7-5-4-6-8-18/h4-8,10-11,13-14,17,21,32H,3,15-16,27H2,1-2H3,(H,29,30,31)/t21-,26?/m0/s1
InChIKeyVJFNGKYYXWJZIE-GVNKFJBHSA-N
MW457.60 g/mol
LogP4.25
Rot. Bonds7

About 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol

1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol (PubChem CID 137426052) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
PubChem CID137426052
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C26H27N5OS/c1-3-26(2,32)12-9-20-17-33-23-22(20)30-24(19-10-13-28-14-11-19)31-25(23)29-16-21(27)15-18-7-5-4-6-8-18/h4-8,10-11,13-14,17,21,32H,3,15-16,27H2,1-2H3,(H,29,30,31)/t21-,26?/m0/s1
InChIKeyVJFNGKYYXWJZIE-GVNKFJBHSA-N
XLogP4.25
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol with MolForge

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Related Compounds

1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123805448
1-N-[7-(4-fluorobut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123343623
1-N-(7-chloro-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)-3-phenylpropane-1,2-diamine
CID 123274491
1-N-[7-(2-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123944345
1-N-[7-(3-iminopropanimidoyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123938766
1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123721771
4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
CID 136623621
1-N-[7-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123835237
1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123590739
4-N-(2-amino-3-phenylpropyl)-8-N-phenyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidine-4,8-diamine
CID 123494987
1-N-[8-(3-methylphenyl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 134312493
1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 118893247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol (CID 137426052) is 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is VJFNGKYYXWJZIE-GVNKFJBHSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-3-26(2,32)12-9-20-17-33-23-22(20)30-24(19-10-13-28-14-11-19)31-25(23)29-16-21(27)15-18-7-5-4-6-8-18/h4-8,10-11,13-14,17,21,32H,3,15-16,27H2,1-2H3,(H,29,30,31)/t21-,26?/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol?
1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 457.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-7-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 137426052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).