6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide

C37H53N13O3S2 — CID 143718622

IUPAC6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide
SMILESCNc1cc(C(C)C)cc(NC(=O)c2cc(C(=O)Nc3cc(C(C)C)cc(NC(=O)CCCC/N=C/N)c3SCCN=C(N)N)ncn2)c1SCC/N=C/N
InChIInChI=1S/C37H53N13O3S2/c1-22(2)24-14-26(42-5)33(54-12-10-44-20-39)28(16-24)49-35(52)30-18-31(47-21-46-30)36(53)50-29-17-25(23(3)4)15-27(34(29)55-13-11-45-37(40)41)48-32(51)8-6-7-9-43-19-38/h14-23,42H,6-13H2,1-5H3,(H2,38,43)(H2,39,44)(H,48,51)(H,49,52)(H,50,53)(H4,40,41,45)
InChIKeyIVPBOTVTAXOMFI-UHFFFAOYSA-N
MW792.05 g/mol
LogP4.81
Rot. Bonds21

About 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide

6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143718622) has the molecular formula C37H53N13O3S2 and a molecular weight of 792.05 g/mol. Its IUPAC name is 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide
PubChem CID143718622
Molecular FormulaC37H53N13O3S2
Molecular Weight792.05 g/mol
Exact Mass791.38
IUPAC Name6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide
SMILESCNc1cc(C(C)C)cc(NC(=O)c2cc(C(=O)Nc3cc(C(C)C)cc(NC(=O)CCCC/N=C/N)c3SCCN=C(N)N)ncn2)c1SCC/N=C/N
InChIInChI=1S/C37H53N13O3S2/c1-22(2)24-14-26(42-5)33(54-12-10-44-20-39)28(16-24)49-35(52)30-18-31(47-21-46-30)36(53)50-29-17-25(23(3)4)15-27(34(29)55-13-11-45-37(40)41)48-32(51)8-6-7-9-43-19-38/h14-23,42H,6-13H2,1-5H3,(H2,38,43)(H2,39,44)(H,48,51)(H,49,52)(H,50,53)(H4,40,41,45)
InChIKeyIVPBOTVTAXOMFI-UHFFFAOYSA-N
XLogP4.81
TPSA266.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.05
LogP ≤ 54.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 44632622
6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide
CID 90913454
6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 130309944
2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide
CID 123306640
6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
CID 11845496
6-N-[2-(2-aminoethoxy)-3-[5-(1-aminoethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;6-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-bromophenyl]-4-N-[2-(2-aminoethylsulfanyl)-5-bromo-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide;6-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)phenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide;6-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-5-chloro-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4-N-[5-chloro-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide;6-N-[2-(2-aminoethylsulfanyl)-4-propylsulfanyl-5-(trifluoromethyl)phenyl]-4-N-[2,4-bis(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 157063118
4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 158819107
4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
CID 122591460
N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
CID 118438588
5-(aminomethylideneamino)-N-[5-(1,1-difluoroethyl)-2-ethylsulfanyl-3-formamidophenyl]pentanamide
CID 143718615
6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide
CID 89056798
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide (CID 143718622) is 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide is CNc1cc(C(C)C)cc(NC(=O)c2cc(C(=O)Nc3cc(C(C)C)cc(NC(=O)CCCC/N=C/N)c3SCCN=C(N)N)ncn2)c1SCC/N=C/N.
What is the InChIKey of 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is IVPBOTVTAXOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N13O3S2/c1-22(2)24-14-26(42-5)33(54-12-10-44-20-39)28(16-24)49-35(52)30-18-31(47-21-46-30)36(53)50-29-17-25(23(3)4)15-27(34(29)55-13-11-45-37(40)41)48-32(51)8-6-7-9-43-19-38/h14-23,42H,6-13H2,1-5H3,(H2,38,43)(H2,39,44)(H,48,51)(H,49,52)(H,50,53)(H4,40,41,45).
What are the key properties of 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide?
6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 792.05 g/mol, XLogP of 4.81, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143718622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).