8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline

C26H29N7O — CID 134326748

IUPAC8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(-c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)c2c1CNCC2
InChIInChI=1S/C26H29N7O/c1-32-11-13-33(14-12-32)18-5-3-17(4-6-18)24-25-22(30-31-24)16-28-26(29-25)20-7-8-23(34-2)21-15-27-10-9-19(20)21/h3-8,16,27H,9-15H2,1-2H3,(H,30,31)
InChIKeyASPLVQIRMNSLSW-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.09
Rot. Bonds4

About 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline

8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 134326748) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID134326748
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(-c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)c2c1CNCC2
InChIInChI=1S/C26H29N7O/c1-32-11-13-33(14-12-32)18-5-3-17(4-6-18)24-25-22(30-31-24)16-28-26(29-25)20-7-8-23(34-2)21-15-27-10-9-19(20)21/h3-8,16,27H,9-15H2,1-2H3,(H,30,31)
InChIKeyASPLVQIRMNSLSW-UHFFFAOYSA-N
XLogP3.09
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (CID 134326748) is 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is COc1ccc(-c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)c2c1CNCC2.
What is the InChIKey of 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ASPLVQIRMNSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-32-11-13-33(14-12-32)18-5-3-17(4-6-18)24-25-22(30-31-24)16-28-26(29-25)20-7-8-23(34-2)21-15-27-10-9-19(20)21/h3-8,16,27H,9-15H2,1-2H3,(H,30,31).
What are the key properties of 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 455.57 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 134326748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).