2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide

C29H36FN9O6S — CID 50916334

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC(=O)CC)c3)ncc2F)cc1.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C23H22FN5O4S.C6H14N4O2/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2;7-4(5(11)12)2-1-3-10-6(8)9/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyGSCUZFYULSOPFL-UHFFFAOYSA-N
MW657.73 g/mol
LogP2.09
Rot. Bonds14

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide

2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide (PubChem CID 50916334) has the molecular formula C29H36FN9O6S and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
PubChem CID50916334
Molecular FormulaC29H36FN9O6S
Molecular Weight657.73 g/mol
Exact Mass657.25
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC(=O)CC)c3)ncc2F)cc1.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C23H22FN5O4S.C6H14N4O2/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2;7-4(5(11)12)2-1-3-10-6(8)9/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyGSCUZFYULSOPFL-UHFFFAOYSA-N
XLogP2.09
TPSA250.03 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 52.09
H-Bond Donors ≤ 57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
CID 89205381
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one
CID 159324500
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
CID 25071615
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide (CID 50916334) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide is C#CCOc1ccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC(=O)CC)c3)ncc2F)cc1.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide?
The InChIKey is GSCUZFYULSOPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S.C6H14N4O2/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2;7-4(5(11)12)2-1-3-10-6(8)9/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide?
2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide has a molecular weight of 657.73 g/mol, XLogP of 2.09, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide is sourced from PubChem (CID 50916334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).