1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea

C22H21N7O4 — CID 58314673

IUPAC1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H21N7O4/c1-33-16-4-2-3-15(9-16)25-22(32)27-17-10-18(24-14-5-6-14)29-20(26-17)13(11-23-29)7-12-8-19(30)28-21(12)31/h2-4,7,9-11,14,24H,5-6,8H2,1H3,(H,28,30,31)(H2,25,26,27,32)/b12-7+
InChIKeyWKSGNVLYVPTVGC-KPKJPENVSA-N
MW447.46 g/mol
LogP2.39
Rot. Bonds6

About 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea

1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea (PubChem CID 58314673) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea
PubChem CID58314673
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H21N7O4/c1-33-16-4-2-3-15(9-16)25-22(32)27-17-10-18(24-14-5-6-14)29-20(26-17)13(11-23-29)7-12-8-19(30)28-21(12)31/h2-4,7,9-11,14,24H,5-6,8H2,1H3,(H,28,30,31)(H2,25,26,27,32)/b12-7+
InChIKeyWKSGNVLYVPTVGC-KPKJPENVSA-N
XLogP2.39
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-B]pyridazin-6-Yl}oxy)phenyl]-1,3-Dimethyl-1h-Pyrazole-5-Carboxamide
CID 57505507
n-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,5-dimethyl-1h-pyrazole-3-carboxamide
CID 57505514
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 9604955
N-(3-methoxyphenyl)-1-methyl-6-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16801460
N-[3-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25127856
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 57505467
N-[6-[3-(2,2-dimethylpropanoylamino)phenoxy]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 57708547
N-[3-[[2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 89456691
N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534350
N-(2-methoxy-4-pyrrolidin-1-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534358

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea (CID 58314673) is 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is WKSGNVLYVPTVGC-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-33-16-4-2-3-15(9-16)25-22(32)27-17-10-18(24-14-5-6-14)29-20(26-17)13(11-23-29)7-12-8-19(30)28-21(12)31/h2-4,7,9-11,14,24H,5-6,8H2,1H3,(H,28,30,31)(H2,25,26,27,32)/b12-7+.
What are the key properties of 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea?
1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 447.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 58314673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).