(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C25H28ClN7O3 — CID 58314742

IUPAC(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C25H28ClN7O3/c1-32(2)8-3-9-36-20-7-6-18(12-19(20)26)28-21-13-22(29-17-4-5-17)33-24(30-21)16(14-27-33)10-15-11-23(34)31-25(15)35/h6-7,10,12-14,17,29H,3-5,8-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b15-10+
InChIKeySNWGDFGYILRVKN-XNTDXEJSSA-N
MW510.00 g/mol
LogP3.46
Rot. Bonds10

About (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314742) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314742
Molecular FormulaC25H28ClN7O3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C25H28ClN7O3/c1-32(2)8-3-9-36-20-7-6-18(12-19(20)26)28-21-13-22(29-17-4-5-17)33-24(30-21)16(14-27-33)10-15-11-23(34)31-25(15)35/h6-7,10,12-14,17,29H,3-5,8-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b15-10+
InChIKeySNWGDFGYILRVKN-XNTDXEJSSA-N
XLogP3.46
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4573812
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531060
N-(3-chloro-4-methoxyphenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171342403
N-(3-chloro-4-methoxyphenyl)-7-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 171343112
6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414365
6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414679
N-(3-chloro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4151656
N~4~-(3-chloro-4-methoxyphenyl)-1-methyl-N~6~-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 6624268
N~4~-(3-chloro-4-methoxyphenyl)-N~6~-(3-methoxypropyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 16456490
N~4~-(3-chloro-4-methoxyphenyl)-N~6~,N~6~-diethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 16456505
N-(3-Chloro-4-methoxyphenyl)-7-ethylpyrazolo[1,5-A]pyrimidine-5-carboxamide
CID 53040785
N-(3-Chloro-4-methoxyphenyl)-7-(propan-2-YL)pyrazolo[1,5-A]pyrimidine-5-carboxamide
CID 53040842

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314742) is (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(C)CCCOc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.
What is the InChIKey of (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SNWGDFGYILRVKN-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-32(2)8-3-9-36-20-7-6-18(12-19(20)26)28-21-13-22(29-17-4-5-17)33-24(30-21)16(14-27-33)10-15-11-23(34)31-25(15)35/h6-7,10,12-14,17,29H,3-5,8-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b15-10+.
What are the key properties of (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 510.00 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).