N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide

C25H29FN8O — CID 177145244

IUPACN-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
SMILESCc1ccc(F)c(-c2cc(Nc3cc(NC(=O)C4CC(N5CCN(C)CC5)C4)ncn3)cnn2)c1
InChIInChI=1S/C25H29FN8O/c1-16-3-4-21(26)20(9-16)22-12-18(14-29-32-22)30-23-13-24(28-15-27-23)31-25(35)17-10-19(11-17)34-7-5-33(2)6-8-34/h3-4,9,12-15,17,19H,5-8,10-11H2,1-2H3,(H2,27,28,30,31,32,35)
InChIKeyYIVYLEVTABIDBD-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.09
Rot. Bonds6

About N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide

N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (PubChem CID 177145244) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
PubChem CID177145244
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC NameN-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
SMILESCc1ccc(F)c(-c2cc(Nc3cc(NC(=O)C4CC(N5CCN(C)CC5)C4)ncn3)cnn2)c1
InChIInChI=1S/C25H29FN8O/c1-16-3-4-21(26)20(9-16)22-12-18(14-29-32-22)30-23-13-24(28-15-27-23)31-25(35)17-10-19(11-17)34-7-5-33(2)6-8-34/h3-4,9,12-15,17,19H,5-8,10-11H2,1-2H3,(H2,27,28,30,31,32,35)
InChIKeyYIVYLEVTABIDBD-UHFFFAOYSA-N
XLogP3.09
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
CID 171781466
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4,5-trioxopyrrolidin-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
CID 175604646
N-[6-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372592
trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide
CID 176589460
[1-[6-(4-methylanilino)pyrimidin-4-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53170560
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90544006
N-[3-(2-methyl-1,3-oxazol-4-yl)-1,7-naphthyridin-6-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 138588117
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
N-(3,4-difluorophenyl)-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109356120
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
N-[6-(2-ethoxyphenyl)pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 59508971
N-[4-(2-chloro-5-methylphenyl)phenyl]-1-methylpiperidine-4-carboxamide
CID 90128549

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (CID 177145244) is N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is Cc1ccc(F)c(-c2cc(Nc3cc(NC(=O)C4CC(N5CCN(C)CC5)C4)ncn3)cnn2)c1.
What is the InChIKey of N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?
The InChIKey is YIVYLEVTABIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-16-3-4-21(26)20(9-16)22-12-18(14-29-32-22)30-23-13-24(28-15-27-23)31-25(35)17-10-19(11-17)34-7-5-33(2)6-8-34/h3-4,9,12-15,17,19H,5-8,10-11H2,1-2H3,(H2,27,28,30,31,32,35).
What are the key properties of N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?
N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(2-fluoro-5-methylphenyl)pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 177145244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).