1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C26H21F2N5S — CID 123590739

IUPAC1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2F)nc2c(-c3ccc(F)cc3)csc12)Cc1ccccc1
InChIInChI=1S/C26H21F2N5S/c27-18-8-6-17(7-9-18)21-15-34-24-23(21)32-25(20-10-11-30-14-22(20)28)33-26(24)31-13-19(29)12-16-4-2-1-3-5-16/h1-11,14-15,19H,12-13,29H2,(H,31,32,33)
InChIKeyWMLGNKDNTDMOQC-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.68
Rot. Bonds7

About 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 123590739) has the molecular formula C26H21F2N5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID123590739
Molecular FormulaC26H21F2N5S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2F)nc2c(-c3ccc(F)cc3)csc12)Cc1ccccc1
InChIInChI=1S/C26H21F2N5S/c27-18-8-6-17(7-9-18)21-15-34-24-23(21)32-25(20-10-11-30-14-22(20)28)33-26(24)31-13-19(29)12-16-4-2-1-3-5-16/h1-11,14-15,19H,12-13,29H2,(H,31,32,33)
InChIKeyWMLGNKDNTDMOQC-UHFFFAOYSA-N
XLogP5.68
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(3,3-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-(3-methoxy-4-pyridinyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123835237
4-[2-(3-fluoro-4-pyridinyl)-4-(3-phenylpropylamino)thieno[3,2-d]pyrimidin-7-yl]but-3-yn-2-ol
CID 146240466
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-(3-iminopropanimidoyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 123938766
[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-[(1Z,3Z)-4-fluoro-1-(methylideneamino)penta-1,3-dien-3-yl]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
CID 126723954
4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
CID 136623621
1-N-[5-(4-chlorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;hydrochloride
CID 23000452

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 123590739) is 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is NC(CNc1nc(-c2ccncc2F)nc2c(-c3ccc(F)cc3)csc12)Cc1ccccc1.
What is the InChIKey of 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is WMLGNKDNTDMOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5S/c27-18-8-6-17(7-9-18)21-15-34-24-23(21)32-25(20-10-11-30-14-22(20)28)33-26(24)31-13-19(29)12-16-4-2-1-3-5-16/h1-11,14-15,19H,12-13,29H2,(H,31,32,33).
What are the key properties of 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 473.55 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(4-fluorophenyl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 123590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).