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

C22H26N8O3 — CID 71225284

IUPAC4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)C4(N)CC4)C3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C22H26N8O3/c1-33-17-9-13(4-7-25-17)16-10-15(18-19(23)26-12-27-30(16)18)20(31)28-14-3-2-8-29(11-14)21(32)22(24)5-6-22/h4,7,9-10,12,14H,2-3,5-6,8,11,24H2,1H3,(H,28,31)(H2,23,26,27)/t14-/m1/s1
InChIKeyDAYZSXZOOAMJOG-CQSZACIVSA-N
MW450.50 g/mol
LogP0.59
Rot. Bonds5

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

4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225284) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225284
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)C4(N)CC4)C3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C22H26N8O3/c1-33-17-9-13(4-7-25-17)16-10-15(18-19(23)26-12-27-30(16)18)20(31)28-14-3-2-8-29(11-14)21(32)22(24)5-6-22/h4,7,9-10,12,14H,2-3,5-6,8,11,24H2,1H3,(H,28,31)(H2,23,26,27)/t14-/m1/s1
InChIKeyDAYZSXZOOAMJOG-CQSZACIVSA-N
XLogP0.59
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225284) is 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1cc(-c2cc(C(=O)N[C@@H]3CCCN(C(=O)C4(N)CC4)C3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is DAYZSXZOOAMJOG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-33-17-9-13(4-7-25-17)16-10-15(18-19(23)26-12-27-30(16)18)20(31)28-14-3-2-8-29(11-14)21(32)22(24)5-6-22/h4,7,9-10,12,14H,2-3,5-6,8,11,24H2,1H3,(H,28,31)(H2,23,26,27)/t14-/m1/s1.
What are the key properties of 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R)-1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).