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

C26H22FN5S — CID 123721771

IUPAC1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2F)nc2c(-c3ccccc3)csc12)Cc1ccccc1
InChIInChI=1S/C26H22FN5S/c27-22-15-29-12-11-20(22)25-31-23-21(18-9-5-2-6-10-18)16-33-24(23)26(32-25)30-14-19(28)13-17-7-3-1-4-8-17/h1-12,15-16,19H,13-14,28H2,(H,30,31,32)
InChIKeyOCUHSBRTQROLKI-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.54
Rot. Bonds7

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

1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 123721771) has the molecular formula C26H22FN5S and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID123721771
Molecular FormulaC26H22FN5S
Molecular Weight455.56 g/mol
Exact Mass455.16
IUPAC Name1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNC(CNc1nc(-c2ccncc2F)nc2c(-c3ccccc3)csc12)Cc1ccccc1
InChIInChI=1S/C26H22FN5S/c27-22-15-29-12-11-20(22)25-31-23-21(18-9-5-2-6-10-18)16-33-24(23)26(32-25)30-14-19(28)13-17-7-3-1-4-8-17/h1-12,15-16,19H,13-14,28H2,(H,30,31,32)
InChIKeyOCUHSBRTQROLKI-UHFFFAOYSA-N
XLogP5.54
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 123721771) is 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is NC(CNc1nc(-c2ccncc2F)nc2c(-c3ccccc3)csc12)Cc1ccccc1.
What is the InChIKey of 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is OCUHSBRTQROLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S/c27-22-15-29-12-11-20(22)25-31-23-21(18-9-5-2-6-10-18)16-33-24(23)26(32-25)30-14-19(28)13-17-7-3-1-4-8-17/h1-12,15-16,19H,13-14,28H2,(H,30,31,32).
What are the key properties of 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 455.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3-fluoro-4-pyridinyl)-7-phenylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 123721771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).