tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate

C32H31ClFN9O3 — CID 172525179

IUPACtert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
SMILESCN1CCN(c2nccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)n2)CC1
InChIInChI=1S/C32H31ClFN9O3/c1-32(2,3)46-31(45)43-26-7-5-6-25(21(26)16-36-43)42-27-15-23(33)24(34)14-20(27)22-18-41(38-28(22)29(42)44)17-19-8-9-35-30(37-19)40-12-10-39(4)11-13-40/h5-9,14-16,18H,10-13,17H2,1-4H3
InChIKeyCPSYPSBMKMPJHT-UHFFFAOYSA-N
MW644.11 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate

tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate (PubChem CID 172525179) has the molecular formula C32H31ClFN9O3 and a molecular weight of 644.11 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
PubChem CID172525179
Molecular FormulaC32H31ClFN9O3
Molecular Weight644.11 g/mol
Exact Mass643.22
IUPAC Nametert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
SMILESCN1CCN(c2nccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)n2)CC1
InChIInChI=1S/C32H31ClFN9O3/c1-32(2,3)46-31(45)43-26-7-5-6-25(21(26)16-36-43)42-27-15-23(33)24(34)14-20(27)22-18-41(38-28(22)29(42)44)17-19-8-9-35-30(37-19)40-12-10-39(4)11-13-40/h5-9,14-16,18H,10-13,17H2,1-4H3
InChIKeyCPSYPSBMKMPJHT-UHFFFAOYSA-N
XLogP4.86
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.11
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate (CID 172525179) is tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate is CN1CCN(c2nccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)n2)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The InChIKey is CPSYPSBMKMPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN9O3/c1-32(2,3)46-31(45)43-26-7-5-6-25(21(26)16-36-43)42-27-15-23(33)24(34)14-20(27)22-18-41(38-28(22)29(42)44)17-19-8-9-35-30(37-19)40-12-10-39(4)11-13-40/h5-9,14-16,18H,10-13,17H2,1-4H3.
What are the key properties of tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate has a molecular weight of 644.11 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate is sourced from PubChem (CID 172525179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).