2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium

C19H17FN8O2+2 — CID 174182691

IUPAC2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium
SMILESNCC#[N+]C[N+]#CCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C19H15FN8O2/c20-16-10-24-19(27-17(16)13-1-3-14(4-2-13)18(29)30)26-15-9-25-28(11-15)8-7-23-12-22-6-5-21/h1-4,9-11H,5,8,12,21H2/p+2
InChIKeyXVOBSWOBUFOYSP-UHFFFAOYSA-P
MW408.40 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium

2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium (PubChem CID 174182691) has the molecular formula C19H17FN8O2+2 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium.

Molecular Properties

Compound Name2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium
PubChem CID174182691
Molecular FormulaC19H17FN8O2+2
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium
SMILESNCC#[N+]C[N+]#CCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C19H15FN8O2/c20-16-10-24-19(27-17(16)13-1-3-14(4-2-13)18(29)30)26-15-9-25-28(11-15)8-7-23-12-22-6-5-21/h1-4,9-11H,5,8,12,21H2/p+2
InChIKeyXVOBSWOBUFOYSP-UHFFFAOYSA-P
XLogP2.50
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
3-(4-(1-(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)butyl)benzamido)propanoic acid
CID 60152349
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
4-(5-Imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978824
4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
CID 24180718
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium?
The IUPAC name of 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium (CID 174182691) is 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium.
What is the SMILES notation for 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium?
The canonical SMILES for 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium is NCC#[N+]C[N+]#CCn1cc(Nc2ncc(F)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium?
The InChIKey is XVOBSWOBUFOYSP-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H15FN8O2/c20-16-10-24-19(27-17(16)13-1-3-14(4-2-13)18(29)30)26-15-9-25-28(11-15)8-7-23-12-22-6-5-21/h1-4,9-11H,5,8,12,21H2/p+2.
What are the key properties of 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium?
2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium has a molecular weight of 408.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-[[4-(4-carboxyphenyl)-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]ethylidyneazaniumylmethyl]acetonitrilium is sourced from PubChem (CID 174182691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).