3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide

C26H32N6O3 — CID 87312400

IUPAC3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3cccc(C(=O)NC4CCCCCC4)c3)n2)c(=O)c1=O
InChIInChI=1S/C26H32N6O3/c1-26(2,3)32-21-20(22(33)23(21)34)30-19-13-14-27-25(31-19)29-18-12-8-9-16(15-18)24(35)28-17-10-6-4-5-7-11-17/h8-9,12-15,17,32H,4-7,10-11H2,1-3H3,(H,28,35)(H2,27,29,30,31)
InChIKeyXJAGOQZEBJXNHD-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.22
Rot. Bonds7

About 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide

3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide (PubChem CID 87312400) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide.

Molecular Properties

Compound Name3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
PubChem CID87312400
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3cccc(C(=O)NC4CCCCCC4)c3)n2)c(=O)c1=O
InChIInChI=1S/C26H32N6O3/c1-26(2,3)32-21-20(22(33)23(21)34)30-19-13-14-27-25(31-19)29-18-12-8-9-16(15-18)24(35)28-17-10-6-4-5-7-11-17/h8-9,12-15,17,32H,4-7,10-11H2,1-3H3,(H,28,35)(H2,27,29,30,31)
InChIKeyXJAGOQZEBJXNHD-UHFFFAOYSA-N
XLogP4.22
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
2-(3-bromoanilino)-N-cyclohexylpyridine-4-carboxamide
CID 109166315
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312330
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
3-N-tert-butyl-1-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109055977
2-(3-acetylanilino)-N-cycloheptyl-6-methylpyrimidine-4-carboxamide
CID 109332978
N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 87312824
3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312264
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide?
The IUPAC name of 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide (CID 87312400) is 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide.
What is the SMILES notation for 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide?
The canonical SMILES for 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide is CC(C)(C)Nc1c(Nc2ccnc(Nc3cccc(C(=O)NC4CCCCCC4)c3)n2)c(=O)c1=O.
What is the InChIKey of 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide?
The InChIKey is XJAGOQZEBJXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-26(2,3)32-21-20(22(33)23(21)34)30-19-13-14-27-25(31-19)29-18-12-8-9-16(15-18)24(35)28-17-10-6-4-5-7-11-17/h8-9,12-15,17,32H,4-7,10-11H2,1-3H3,(H,28,35)(H2,27,29,30,31).
What are the key properties of 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide?
3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide is sourced from PubChem (CID 87312400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).