4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol

C24H22FN5OS — CID 71576126

IUPAC4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol
SMILESN[C@H](CNc1nc(-c2ccncc2F)nc2c(C#CCCO)csc12)Cc1ccccc1
InChIInChI=1S/C24H22FN5OS/c25-20-14-27-10-9-19(20)23-29-21-17(8-4-5-11-31)15-32-22(21)24(30-23)28-13-18(26)12-16-6-2-1-3-7-16/h1-3,6-7,9-10,14-15,18,31H,5,11-13,26H2,(H,28,29,30)/t18-/m0/s1
InChIKeySUDAMNSWCGEVTD-SFHVURJKSA-N
MW447.54 g/mol
LogP3.61
Rot. Bonds7

About 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol

4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol (PubChem CID 71576126) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol
PubChem CID71576126
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol
SMILESN[C@H](CNc1nc(-c2ccncc2F)nc2c(C#CCCO)csc12)Cc1ccccc1
InChIInChI=1S/C24H22FN5OS/c25-20-14-27-10-9-19(20)23-29-21-17(8-4-5-11-31)15-32-22(21)24(30-23)28-13-18(26)12-16-6-2-1-3-7-16/h1-3,6-7,9-10,14-15,18,31H,5,11-13,26H2,(H,28,29,30)/t18-/m0/s1
InChIKeySUDAMNSWCGEVTD-SFHVURJKSA-N
XLogP3.61
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
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 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol (CID 71576126) is 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol is N[C@H](CNc1nc(-c2ccncc2F)nc2c(C#CCCO)csc12)Cc1ccccc1.
What is the InChIKey of 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol?
The InChIKey is SUDAMNSWCGEVTD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22FN5OS/c25-20-14-27-10-9-19(20)23-29-21-17(8-4-5-11-31)15-32-22(21)24(30-23)28-13-18(26)12-16-6-2-1-3-7-16/h1-3,6-7,9-10,14-15,18,31H,5,11-13,26H2,(H,28,29,30)/t18-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol?
4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol has a molecular weight of 447.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-1-ol is sourced from PubChem (CID 71576126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).