2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline

C27H30F3N7 — CID 142464333

IUPAC2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline
SMILESCc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC5)CC4)cnc23)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C27H30F3N7/c1-18-13-23(22-4-3-19(27(28,29)30)14-25(22)33-18)24-16-32-37-17-21(15-31-26(24)37)35-7-5-20(6-8-35)36-11-9-34(2)10-12-36/h3-4,13-17,20H,5-12H2,1-2H3
InChIKeyDNIJQWJBHBCPCI-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.49
Rot. Bonds3

About 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline

2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline (PubChem CID 142464333) has the molecular formula C27H30F3N7 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline
PubChem CID142464333
Molecular FormulaC27H30F3N7
Molecular Weight509.58 g/mol
Exact Mass509.25
IUPAC Name2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline
SMILESCc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC5)CC4)cnc23)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C27H30F3N7/c1-18-13-23(22-4-3-19(27(28,29)30)14-25(22)33-18)24-16-32-37-17-21(15-31-26(24)37)35-7-5-20(6-8-35)36-11-9-34(2)10-12-36/h3-4,13-17,20H,5-12H2,1-2H3
InChIKeyDNIJQWJBHBCPCI-UHFFFAOYSA-N
XLogP4.49
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline (CID 142464333) is 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline is Cc1cc(-c2cnn3cc(N4CCC(N5CCN(C)CC5)CC4)cnc23)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline?
The InChIKey is DNIJQWJBHBCPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7/c1-18-13-23(22-4-3-19(27(28,29)30)14-25(22)33-18)24-16-32-37-17-21(15-31-26(24)37)35-7-5-20(6-8-35)36-11-9-34(2)10-12-36/h3-4,13-17,20H,5-12H2,1-2H3.
What are the key properties of 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline?
2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline has a molecular weight of 509.58 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 142464333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).