N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide

C19H21N7O2 — CID 143480277

IUPACN-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide
SMILESNc1ncnn2c(CN3CCNC(=O)C3)cc(C3=CC=C(NC=O)CC=C3)c12
InChIInChI=1S/C19H21N7O2/c20-19-18-16(13-2-1-3-14(5-4-13)23-12-27)8-15(26(18)24-11-22-19)9-25-7-6-21-17(28)10-25/h1-2,4-5,8,11-12H,3,6-7,9-10H2,(H,21,28)(H,23,27)(H2,20,22,24)
InChIKeyVUMGERGSPGRWCW-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.22
Rot. Bonds5

About N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide

N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide (PubChem CID 143480277) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide
PubChem CID143480277
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide
SMILESNc1ncnn2c(CN3CCNC(=O)C3)cc(C3=CC=C(NC=O)CC=C3)c12
InChIInChI=1S/C19H21N7O2/c20-19-18-16(13-2-1-3-14(5-4-13)23-12-27)8-15(26(18)24-11-22-19)9-25-7-6-21-17(28)10-25/h1-2,4-5,8,11-12H,3,6-7,9-10H2,(H,21,28)(H,23,27)(H2,20,22,24)
InChIKeyVUMGERGSPGRWCW-UHFFFAOYSA-N
XLogP0.22
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide with MolForge

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Related Compounds

4-[(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]piperazin-2-one
CID 59232007
4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde
CID 89351147
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one
CID 71611869
4-[(2-amino-3-pyridinyl)methyl]piperazin-2-one
CID 62472006
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one;hydrate;hydrochloride
CID 156788778
1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
CID 59231992
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea
CID 66827153
4-[(5-hydrazinylpyrazin-2-yl)methyl]piperazin-2-one
CID 103060800
N-[2-(3-oxopiperazin-1-yl)ethyl]formamide
CID 87676983
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
4-[(6-amino-2-pyridinyl)methyl]piperazin-2-one
CID 79243693
4-[[3-(2-amino-5-methoxy-6-methyl-3-pyridinyl)phenyl]methyl]piperazin-2-one
CID 170504762

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?
The IUPAC name of N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide (CID 143480277) is N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide.
What is the SMILES notation for N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?
The canonical SMILES for N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide is Nc1ncnn2c(CN3CCNC(=O)C3)cc(C3=CC=C(NC=O)CC=C3)c12.
What is the InChIKey of N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?
The InChIKey is VUMGERGSPGRWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c20-19-18-16(13-2-1-3-14(5-4-13)23-12-27)8-15(26(18)24-11-22-19)9-25-7-6-21-17(28)10-25/h1-2,4-5,8,11-12H,3,6-7,9-10H2,(H,21,28)(H,23,27)(H2,20,22,24).
What are the key properties of N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?
N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide has a molecular weight of 379.42 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide is sourced from PubChem (CID 143480277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).