1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea

C23H25N9O2 — CID 71196660

IUPAC1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
SMILESCN(C)Cc1cc(C(=O)c2cccc(NC(=O)Nc3cc(C4CC4)[nH]n3)c2)c2c(N)ncnn12
InChIInChI=1S/C23H25N9O2/c1-31(2)11-16-9-17(20-22(24)25-12-26-32(16)20)21(33)14-4-3-5-15(8-14)27-23(34)28-19-10-18(29-30-19)13-6-7-13/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H2,24,25,26)(H3,27,28,29,30,34)
InChIKeyXAYRKWLQBDEJQS-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.85
Rot. Bonds7

About 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea

1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea (PubChem CID 71196660) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
PubChem CID71196660
Molecular FormulaC23H25N9O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
SMILESCN(C)Cc1cc(C(=O)c2cccc(NC(=O)Nc3cc(C4CC4)[nH]n3)c2)c2c(N)ncnn12
InChIInChI=1S/C23H25N9O2/c1-31(2)11-16-9-17(20-22(24)25-12-26-32(16)20)21(33)14-4-3-5-15(8-14)27-23(34)28-19-10-18(29-30-19)13-6-7-13/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H2,24,25,26)(H3,27,28,29,30,34)
InChIKeyXAYRKWLQBDEJQS-UHFFFAOYSA-N
XLogP2.85
TPSA146.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea with MolForge

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Related Compounds

2-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoylamino]anilino]acetamide
CID 22464196
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-tert-butylurea
CID 67213251
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
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 167119488
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-(2,3-dichlorophenyl)urea
CID 67219930
2-(3-aminonaphthalen-2-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 22176805

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea (CID 71196660) is 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea is CN(C)Cc1cc(C(=O)c2cccc(NC(=O)Nc3cc(C4CC4)[nH]n3)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea?
The InChIKey is XAYRKWLQBDEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c1-31(2)11-16-9-17(20-22(24)25-12-26-32(16)20)21(33)14-4-3-5-15(8-14)27-23(34)28-19-10-18(29-30-19)13-6-7-13/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H2,24,25,26)(H3,27,28,29,30,34).
What are the key properties of 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea?
1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea has a molecular weight of 459.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-7-[(dimethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]phenyl]-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 71196660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).