1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C32H28N6S — CID 22643126

IUPAC1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(-c2ccc(C(c3ccccc3)N3CCN(c4ncnc5c4cnn5-c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C32H28N6S/c1-4-10-24(11-5-1)28-16-17-29(39-28)30(25-12-6-2-7-13-25)36-18-20-37(21-19-36)31-27-22-35-38(32(27)34-23-33-31)26-14-8-3-9-15-26/h1-17,22-23,30H,18-21H2
InChIKeyIILTWLBHROVQDQ-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.46
Rot. Bonds6

About 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 22643126) has the molecular formula C32H28N6S and a molecular weight of 528.69 g/mol. Its IUPAC name is 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID22643126
Molecular FormulaC32H28N6S
Molecular Weight528.69 g/mol
Exact Mass528.21
IUPAC Name1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(-c2ccc(C(c3ccccc3)N3CCN(c4ncnc5c4cnn5-c4ccccc4)CC3)s2)cc1
InChIInChI=1S/C32H28N6S/c1-4-10-24(11-5-1)28-16-17-29(39-28)30(25-12-6-2-7-13-25)36-18-20-37(21-19-36)31-27-22-35-38(32(27)34-23-33-31)26-14-8-3-9-15-26/h1-17,22-23,30H,18-21H2
InChIKeyIILTWLBHROVQDQ-UHFFFAOYSA-N
XLogP6.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329467
6-Cyclohexyl-3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329472
1-(1-{4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]benzyl}piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11365019
1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
4-[4-(Diphenylmethyl)piperazinyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1049534
1-Phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011471
1-Phenyl-4-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011472
4-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 3011473
3-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 3011474
4-[4-[o-Tolyl(phenyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011475
1-Phenyl-4-[4-[phenyl(3-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011480
1-Phenyl-4-[4-[phenyl(4-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011481

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 22643126) is 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is c1ccc(-c2ccc(C(c3ccccc3)N3CCN(c4ncnc5c4cnn5-c4ccccc4)CC3)s2)cc1.
What is the InChIKey of 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is IILTWLBHROVQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6S/c1-4-10-24(11-5-1)28-16-17-29(39-28)30(25-12-6-2-7-13-25)36-18-20-37(21-19-36)31-27-22-35-38(32(27)34-23-33-31)26-14-8-3-9-15-26/h1-17,22-23,30H,18-21H2.
What are the key properties of 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 528.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[4-[phenyl-(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 22643126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).