1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C28H22FN5S — CID 118893247

IUPAC1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(Cc1ccccc1)C(N)c1nc(-c2ccncc2)nc2c(C#Cc3ccccc3F)csc12
InChIInChI=1S/C28H22FN5S/c29-22-9-5-4-8-19(22)10-11-21-17-35-27-25(21)33-28(20-12-14-32-15-13-20)34-26(27)24(31)23(30)16-18-6-2-1-3-7-18/h1-9,12-15,17,23-24H,16,30-31H2
InChIKeyCMCCOTVYBRGFGQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.86
Rot. Bonds5

About 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 118893247) has the molecular formula C28H22FN5S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID118893247
Molecular FormulaC28H22FN5S
Molecular Weight479.58 g/mol
Exact Mass479.16
IUPAC Name1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(Cc1ccccc1)C(N)c1nc(-c2ccncc2)nc2c(C#Cc3ccccc3F)csc12
InChIInChI=1S/C28H22FN5S/c29-22-9-5-4-8-19(22)10-11-21-17-35-27-25(21)33-28(20-12-14-32-15-13-20)34-26(27)24(31)23(30)16-18-6-2-1-3-7-18/h1-9,12-15,17,23-24H,16,30-31H2
InChIKeyCMCCOTVYBRGFGQ-UHFFFAOYSA-N
XLogP4.86
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123805448
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
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-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123721771
1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123590739
1-N-[7-(3-iminopropanimidoyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123938766
4-[2-(3-fluoro-4-pyridinyl)-4-(3-phenylpropylamino)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
CID 146240466
2-pyridin-4-ylthieno[3,2-d]pyrimidine-4,7-diamine
CID 140658163
4-N-(2-amino-3-phenylpropyl)-8-N-phenyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidine-4,8-diamine
CID 123494987
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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 118893247) is 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is NC(Cc1ccccc1)C(N)c1nc(-c2ccncc2)nc2c(C#Cc3ccccc3F)csc12.
What is the InChIKey of 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is CMCCOTVYBRGFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5S/c29-22-9-5-4-8-19(22)10-11-21-17-35-27-25(21)33-28(20-12-14-32-15-13-20)34-26(27)24(31)23(30)16-18-6-2-1-3-7-18/h1-9,12-15,17,23-24H,16,30-31H2.
What are the key properties of 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 479.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(2-fluorophenyl)ethynyl]-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 118893247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).