2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C22H22N6S — CID 75450311

IUPAC2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nnc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)n1C1CC1
InChIInChI=1S/C22H22N6S/c1-13-26-27-18(28(13)16-9-10-16)11-23-21-19-17(14-5-3-2-4-6-14)12-29-22(19)25-20(24-21)15-7-8-15/h2-6,12,15-16H,7-11H2,1H3,(H,23,24,25)
InChIKeyORYFJWJNNMMTSE-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.08
Rot. Bonds6

About 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 75450311) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID75450311
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nnc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)n1C1CC1
InChIInChI=1S/C22H22N6S/c1-13-26-27-18(28(13)16-9-10-16)11-23-21-19-17(14-5-3-2-4-6-14)12-29-22(19)25-20(24-21)15-7-8-15/h2-6,12,15-16H,7-11H2,1H3,(H,23,24,25)
InChIKeyORYFJWJNNMMTSE-UHFFFAOYSA-N
XLogP5.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 75450311) is 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is Cc1nnc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)n1C1CC1.
What is the InChIKey of 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ORYFJWJNNMMTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-13-26-27-18(28(13)16-9-10-16)11-23-21-19-17(14-5-3-2-4-6-14)12-29-22(19)25-20(24-21)15-7-8-15/h2-6,12,15-16H,7-11H2,1H3,(H,23,24,25).
What are the key properties of 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 402.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 75450311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).