N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide

C24H22ClN7O4 — CID 58313946

IUPACN-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(NC(=O)CC5CC5)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C24H22ClN7O4/c25-17-10-16(5-6-18(17)28-19(33)7-12-1-2-12)36-24-30-21-14(8-13-9-20(34)29-22(13)35)11-26-32(21)23(31-24)27-15-3-4-15/h5-6,8,10-12,15H,1-4,7,9H2,(H,28,33)(H,27,30,31)(H,29,34,35)/b13-8+
InChIKeyWWGRUAGOUJBRDX-MDWZMJQESA-N
MW507.94 g/mol
LogP3.31
Rot. Bonds8

About N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide

N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide (PubChem CID 58313946) has the molecular formula C24H22ClN7O4 and a molecular weight of 507.94 g/mol. Its IUPAC name is N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide
PubChem CID58313946
Molecular FormulaC24H22ClN7O4
Molecular Weight507.94 g/mol
Exact Mass507.14
IUPAC NameN-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(NC(=O)CC5CC5)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C24H22ClN7O4/c25-17-10-16(5-6-18(17)28-19(33)7-12-1-2-12)36-24-30-21-14(8-13-9-20(34)29-22(13)35)11-26-32(21)23(31-24)27-15-3-4-15/h5-6,8,10-12,15H,1-4,7,9H2,(H,28,33)(H,27,30,31)(H,29,34,35)/b13-8+
InChIKeyWWGRUAGOUJBRDX-MDWZMJQESA-N
XLogP3.31
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
CID 11153312
5-N-(2-chloro-4-methoxyphenyl)-6-methyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11383650
5-N-(2-chloro-4-methoxyphenyl)-6-methyl-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 54754515
5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 54754516
5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 56659877
5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 56663335
5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 56677028
(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313912
(3E)-3-[[2-(5-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314190
(3E)-3-[[2-(4-chloro-3-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314662
(3E)-3-[[2-(4-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314683
(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315038

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide?
The IUPAC name of N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide (CID 58313946) is N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(NC(=O)CC5CC5)c(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide?
The InChIKey is WWGRUAGOUJBRDX-MDWZMJQESA-N. The full InChI is InChI=1S/C24H22ClN7O4/c25-17-10-16(5-6-18(17)28-19(33)7-12-1-2-12)36-24-30-21-14(8-13-9-20(34)29-22(13)35)11-26-32(21)23(31-24)27-15-3-4-15/h5-6,8,10-12,15H,1-4,7,9H2,(H,28,33)(H,27,30,31)(H,29,34,35)/b13-8+.
What are the key properties of N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide?
N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide has a molecular weight of 507.94 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyphenyl]-2-cyclopropylacetamide is sourced from PubChem (CID 58313946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).