N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide

C20H20N8O5 — CID 171750960

IUPACN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide
SMILESN#C[C@@]1(c2ccc3c(NC(=O)c4ccc(N=C(N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N8O5/c21-8-20(16(31)15(30)13(7-29)33-20)14-6-5-12-17(24-9-25-28(12)14)27-18(32)10-1-3-11(4-2-10)26-19(22)23/h1-6,9,13,15-16,29-31H,7H2,(H4,22,23,26)(H,24,25,27,32)/t13-,15-,16-,20+/m1/s1
InChIKeyJWFKMTSCIZNZAE-CQNRTFJUSA-N
MW452.43 g/mol
LogP-1.28
Rot. Bonds5

About N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide

N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide (PubChem CID 171750960) has the molecular formula C20H20N8O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide
PubChem CID171750960
Molecular FormulaC20H20N8O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC NameN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide
SMILESN#C[C@@]1(c2ccc3c(NC(=O)c4ccc(N=C(N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N8O5/c21-8-20(16(31)15(30)13(7-29)33-20)14-6-5-12-17(24-9-25-28(12)14)27-18(32)10-1-3-11(4-2-10)26-19(22)23/h1-6,9,13,15-16,29-31H,7H2,(H4,22,23,26)(H,24,25,27,32)/t13-,15-,16-,20+/m1/s1
InChIKeyJWFKMTSCIZNZAE-CQNRTFJUSA-N
XLogP-1.28
TPSA217.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide (CID 171750960) is N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide is N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(N=C(N)N)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide?
The InChIKey is JWFKMTSCIZNZAE-CQNRTFJUSA-N. The full InChI is InChI=1S/C20H20N8O5/c21-8-20(16(31)15(30)13(7-29)33-20)14-6-5-12-17(24-9-25-28(12)14)27-18(32)10-1-3-11(4-2-10)26-19(22)23/h1-6,9,13,15-16,29-31H,7H2,(H4,22,23,26)(H,24,25,27,32)/t13-,15-,16-,20+/m1/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide?
N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide has a molecular weight of 452.43 g/mol, XLogP of -1.28, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(diaminomethylideneamino)benzamide is sourced from PubChem (CID 171750960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).