4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C17H18N6O3 — CID 71225247

IUPAC4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@H]3CCOC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C17H18N6O3/c1-25-14-6-10(2-4-19-14)13-7-12(15-16(18)20-9-21-23(13)15)17(24)22-11-3-5-26-8-11/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,22,24)(H2,18,20,21)/t11-/m0/s1
InChIKeyUDKRCQGCIZCTBT-NSHDSACASA-N
MW354.37 g/mol
LogP0.90
Rot. Bonds4

About 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225247) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225247
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@H]3CCOC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C17H18N6O3/c1-25-14-6-10(2-4-19-14)13-7-12(15-16(18)20-9-21-23(13)15)17(24)22-11-3-5-26-8-11/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,22,24)(H2,18,20,21)/t11-/m0/s1
InChIKeyUDKRCQGCIZCTBT-NSHDSACASA-N
XLogP0.90
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225247) is 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cc(-c2cc(C(=O)N[C@H]3CCOC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is UDKRCQGCIZCTBT-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N6O3/c1-25-14-6-10(2-4-19-14)13-7-12(15-16(18)20-9-21-23(13)15)17(24)22-11-3-5-26-8-11/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,22,24)(H2,18,20,21)/t11-/m0/s1.
What are the key properties of 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3S)-oxolan-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).