4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane

C30H33FN10O4 — CID 143272854

IUPAC4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane
SMILESCC.N/N=C(\NN)c1ccc2c(c1)CCC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)ncn1
InChIInChI=1S/C28H27FN10O4.C2H6/c29-18-5-1-13(7-16(18)11-33-23-22(30)24(40)25(23)41)10-34-27(42)20-9-21(36-12-35-20)28(43)37-19-6-3-14-8-15(2-4-17(14)19)26(38-31)39-32;1-2/h1-2,4-5,7-9,12,19,33H,3,6,10-11,30-32H2,(H,34,42)(H,37,43)(H,38,39);1-2H3
InChIKeyRYNPLOWFPATLFJ-UHFFFAOYSA-N
MW616.66 g/mol
LogP0.86
Rot. Bonds9

About 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane

4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane (PubChem CID 143272854) has the molecular formula C30H33FN10O4 and a molecular weight of 616.66 g/mol. Its IUPAC name is 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane.

Molecular Properties

Compound Name4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane
PubChem CID143272854
Molecular FormulaC30H33FN10O4
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Name4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane
SMILESCC.N/N=C(\NN)c1ccc2c(c1)CCC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)ncn1
InChIInChI=1S/C28H27FN10O4.C2H6/c29-18-5-1-13(7-16(18)11-33-23-22(30)24(40)25(23)41)10-34-27(42)20-9-21(36-12-35-20)28(43)37-19-6-3-14-8-15(2-4-17(14)19)26(38-31)39-32;1-2/h1-2,4-5,7-9,12,19,33H,3,6,10-11,30-32H2,(H,34,42)(H,37,43)(H,38,39);1-2H3
InChIKeyRYNPLOWFPATLFJ-UHFFFAOYSA-N
XLogP0.86
TPSA232.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 50.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane with MolForge

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Related Compounds

(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91606433
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 143343766
(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-oxo-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91549459
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11706684
6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686432
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[(4-hydroxy-1-methylimidazol-2-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 91159312
(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686838
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91321998
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686794
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 162242906

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane?
The IUPAC name of 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane (CID 143272854) is 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane.
What is the SMILES notation for 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane?
The canonical SMILES for 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane is CC.N/N=C(\NN)c1ccc2c(c1)CCC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)ncn1.
What is the InChIKey of 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane?
The InChIKey is RYNPLOWFPATLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN10O4.C2H6/c29-18-5-1-13(7-16(18)11-33-23-22(30)24(40)25(23)41)10-34-27(42)20-9-21(36-12-35-20)28(43)37-19-6-3-14-8-15(2-4-17(14)19)26(38-31)39-32;1-2/h1-2,4-5,7-9,12,19,33H,3,6,10-11,30-32H2,(H,34,42)(H,37,43)(H,38,39);1-2H3.
What are the key properties of 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane?
4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane has a molecular weight of 616.66 g/mol, XLogP of 0.86, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[(Z)-N-aminocarbamohydrazonoyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]pyrimidine-4,6-dicarboxamide;ethane is sourced from PubChem (CID 143272854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).