N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide

C24H26N6O5 — CID 87312824

IUPACN-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC2)ccc1Nc1nccc(Nc2c(N3CCOCC3)c(=O)c2=O)n1
InChIInChI=1S/C24H26N6O5/c1-34-17-13-14(23(33)26-15-3-2-4-15)5-6-16(17)27-24-25-8-7-18(29-24)28-19-20(22(32)21(19)31)30-9-11-35-12-10-30/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,33)(H2,25,27,28,29)
InChIKeyFKPSDMKYOWZMFL-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.69
Rot. Bonds8

About N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide

N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 87312824) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
PubChem CID87312824
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC NameN-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC2)ccc1Nc1nccc(Nc2c(N3CCOCC3)c(=O)c2=O)n1
InChIInChI=1S/C24H26N6O5/c1-34-17-13-14(23(33)26-15-3-2-4-15)5-6-16(17)27-24-25-8-7-18(29-24)28-19-20(22(32)21(19)31)30-9-11-35-12-10-30/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,33)(H2,25,27,28,29)
InChIKeyFKPSDMKYOWZMFL-UHFFFAOYSA-N
XLogP1.69
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide
CID 87312704
3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
CID 58539060
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
4-[[(7R)-5,7-dimethyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11157114
3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
CID 87312400
4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 67076416
1-(3-aminophenyl)-3-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]urea
CID 118352144
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11238573
4-N-(2,4-dimethoxyphenyl)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887531
4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 58201027
4-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790854

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide (CID 87312824) is N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC2)ccc1Nc1nccc(Nc2c(N3CCOCC3)c(=O)c2=O)n1.
What is the InChIKey of N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is FKPSDMKYOWZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-34-17-13-14(23(33)26-15-3-2-4-15)5-6-16(17)27-24-25-8-7-18(29-24)28-19-20(22(32)21(19)31)30-9-11-35-12-10-30/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,33)(H2,25,27,28,29).
What are the key properties of N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide?
N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 478.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 87312824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).