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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Related Compounds

2-(4-Chloro-5-phenylthieno(2,3-d)pyrimidin-2-yl)pyridine
CID 2535143
(2s)-3-Phenyl-N~1~-[2-(Pyridin-4-Yl)-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Yl]propane-1,2-Diamine
CID 70702288
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CID 941960
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
4-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethylpyrido[1,2]thieno[3,4-d]pyrimidin-9-amine
CID 1069463
4-(4-Methylpiperazin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 2100253
5,6-Dimethyl-4-(4-(pyrimidin-2-yl)piperazin-1-yl)thieno[2,3-d]pyrimidine
CID 711090
N-(pyridin-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 944383
7,9-Dimethyl-4-piperidinopyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 2816104
5-methyl-2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 45267044
6-Benzyl-2-pyrimidin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 45274225

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).