1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea

C21H26N6O2 — CID 67213251

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)NC(C)(C)C)c2)c2c(N)ncnn12
InChIInChI=1S/C21H26N6O2/c1-12(2)16-10-15(17-19(22)23-11-24-27(16)17)18(28)13-7-6-8-14(9-13)25-20(29)26-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24)(H2,25,26,29)
InChIKeyPQHJLQBBBTXQPA-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.59
Rot. Bonds4

About 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea (PubChem CID 67213251) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea
PubChem CID67213251
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea
SMILESCC(C)c1cc(C(=O)c2cccc(NC(=O)NC(C)(C)C)c2)c2c(N)ncnn12
InChIInChI=1S/C21H26N6O2/c1-12(2)16-10-15(17-19(22)23-11-24-27(16)17)18(28)13-7-6-8-14(9-13)25-20(29)26-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24)(H2,25,26,29)
InChIKeyPQHJLQBBBTXQPA-UHFFFAOYSA-N
XLogP3.59
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(2-methylpyrazol-3-yl)urea
CID 67213718
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)-3-pyridinyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
CID 67213030
4-amino-N-(1,3-dihydro-2-benzofuran-5-yl)-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 171556286
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
N-[3-(tert-butylcarbamoylamino)phenyl]-2-methylpropanamide
CID 78894521
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
1-tert-butyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 78894338
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea (CID 67213251) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea is CC(C)c1cc(C(=O)c2cccc(NC(=O)NC(C)(C)C)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea?
The InChIKey is PQHJLQBBBTXQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-12(2)16-10-15(17-19(22)23-11-24-27(16)17)18(28)13-7-6-8-14(9-13)25-20(29)26-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24)(H2,25,26,29).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea has a molecular weight of 394.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea is sourced from PubChem (CID 67213251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).