1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C26H27N5S — CID 123805448

IUPAC1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCC(C)(C)C#Cc1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C26H27N5S/c1-26(2,3)12-9-20-17-32-23-22(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/h4-8,10-11,13-14,17,21H,15-16,27H2,1-3H3,(H,29,30,31)
InChIKeyNVMAIAHDGXIJEP-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.13
Rot. Bonds6

About 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 123805448) has the molecular formula C26H27N5S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID123805448
Molecular FormulaC26H27N5S
Molecular Weight441.60 g/mol
Exact Mass441.20
IUPAC Name1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESCC(C)(C)C#Cc1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIInChI=1S/C26H27N5S/c1-26(2,3)12-9-20-17-32-23-22(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/h4-8,10-11,13-14,17,21H,15-16,27H2,1-3H3,(H,29,30,31)
InChIKeyNVMAIAHDGXIJEP-UHFFFAOYSA-N
XLogP5.13
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of 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) is 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is CC(C)(C)C#Cc1csc2c(NCC(N)Cc3ccccc3)nc(-c3ccncc3)nc12.
What is the InChIKey of 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is NVMAIAHDGXIJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5S/c1-26(2,3)12-9-20-17-32-23-22(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/h4-8,10-11,13-14,17,21H,15-16,27H2,1-3H3,(H,29,30,31).
What are the key properties of 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 441.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(3,3-dimethylbut-1-ynyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 123805448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).