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

C24H24F2N8 — CID 134327115

IUPAC6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2cc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5F)CNCC6)nc34)ccn2)CC1
InChIInChI=1S/C24H24F2N8/c1-33-6-8-34(9-7-33)19-11-15(3-5-28-19)22-23-18(31-32-22)13-29-24(30-23)20-17(25)10-14-2-4-27-12-16(14)21(20)26/h3,5,10-11,13,27H,2,4,6-9,12H2,1H3,(H,31,32)
InChIKeyUUCBBDQPWDBAJP-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.76
Rot. Bonds3

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

6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 134327115) has the molecular formula C24H24F2N8 and a molecular weight of 462.51 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID134327115
Molecular FormulaC24H24F2N8
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2cc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5F)CNCC6)nc34)ccn2)CC1
InChIInChI=1S/C24H24F2N8/c1-33-6-8-34(9-7-33)19-11-15(3-5-28-19)22-23-18(31-32-22)13-29-24(30-23)20-17(25)10-14-2-4-27-12-16(14)21(20)26/h3,5,10-11,13,27H,2,4,6-9,12H2,1H3,(H,31,32)
InChIKeyUUCBBDQPWDBAJP-UHFFFAOYSA-N
XLogP2.76
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline (CID 134327115) is 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is CN1CCN(c2cc(-c3n[nH]c4cnc(-c5c(F)cc6c(c5F)CNCC6)nc34)ccn2)CC1.
What is the InChIKey of 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UUCBBDQPWDBAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8/c1-33-6-8-34(9-7-33)19-11-15(3-5-28-19)22-23-18(31-32-22)13-29-24(30-23)20-17(25)10-14-2-4-27-12-16(14)21(20)26/h3,5,10-11,13,27H,2,4,6-9,12H2,1H3,(H,31,32).
What are the key properties of 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline?
6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 462.51 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 134327115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).