4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

C26H22ClN7S — CID 2796225

IUPAC4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(-c2ccccn2)nc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1Cl
InChIInChI=1S/C26H22ClN7S/c1-17-22(27)25(32-23(31-17)20-9-5-6-10-28-20)34-13-11-33(12-14-34)24-21-19(18-7-3-2-4-8-18)15-35-26(21)30-16-29-24/h2-10,15-16H,11-14H2,1H3
InChIKeyPYWGYVXFEQMTFT-UHFFFAOYSA-N
MW500.03 g/mol
LogP5.50
Rot. Bonds4

About 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine

4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 2796225) has the molecular formula C26H22ClN7S and a molecular weight of 500.03 g/mol. Its IUPAC name is 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
PubChem CID2796225
Molecular FormulaC26H22ClN7S
Molecular Weight500.03 g/mol
Exact Mass499.13
IUPAC Name4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(-c2ccccn2)nc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1Cl
InChIInChI=1S/C26H22ClN7S/c1-17-22(27)25(32-23(31-17)20-9-5-6-10-28-20)34-13-11-33(12-14-34)24-21-19(18-7-3-2-4-8-18)15-35-26(21)30-16-29-24/h2-10,15-16H,11-14H2,1H3
InChIKeyPYWGYVXFEQMTFT-UHFFFAOYSA-N
XLogP5.50
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine (CID 2796225) is 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is Cc1nc(-c2ccccn2)nc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1Cl.
What is the InChIKey of 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is PYWGYVXFEQMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7S/c1-17-22(27)25(32-23(31-17)20-9-5-6-10-28-20)34-13-11-33(12-14-34)24-21-19(18-7-3-2-4-8-18)15-35-26(21)30-16-29-24/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine?
4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 500.03 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2796225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).