8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline

C25H27FN8 — CID 134326800

IUPAC8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc2c(c(F)c1-c1ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n1)CNCC2
InChIInChI=1S/C25H27FN8/c1-15-11-16-5-6-27-13-18(16)22(26)21(15)25-29-14-19-24(30-25)23(32-31-19)17-3-4-20(28-12-17)34-9-7-33(2)8-10-34/h3-4,11-12,14,27H,5-10,13H2,1-2H3,(H,31,32)
InChIKeyUDAVAWDMBZKKCS-UHFFFAOYSA-N
MW458.55 g/mol
LogP2.93
Rot. Bonds3

About 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline

8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 134326800) has the molecular formula C25H27FN8 and a molecular weight of 458.55 g/mol. Its IUPAC name is 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID134326800
Molecular FormulaC25H27FN8
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc2c(c(F)c1-c1ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n1)CNCC2
InChIInChI=1S/C25H27FN8/c1-15-11-16-5-6-27-13-18(16)22(26)21(15)25-29-14-19-24(30-25)23(32-31-19)17-3-4-20(28-12-17)34-9-7-33(2)8-10-34/h3-4,11-12,14,27H,5-10,13H2,1-2H3,(H,31,32)
InChIKeyUDAVAWDMBZKKCS-UHFFFAOYSA-N
XLogP2.93
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (CID 134326800) is 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is Cc1cc2c(c(F)c1-c1ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n1)CNCC2.
What is the InChIKey of 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UDAVAWDMBZKKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8/c1-15-11-16-5-6-27-13-18(16)22(26)21(15)25-29-14-19-24(30-25)23(32-31-19)17-3-4-20(28-12-17)34-9-7-33(2)8-10-34/h3-4,11-12,14,27H,5-10,13H2,1-2H3,(H,31,32).
What are the key properties of 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 458.55 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methyl-7-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 134326800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).