(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C30H29ClN8O3 — CID 58314321

IUPAC(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1
InChIInChI=1S/C30H29ClN8O3/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41)/b19-11+
InChIKeyNTSIKEKCBGDPDH-YBFXNURJSA-N
MW585.07 g/mol
LogP4.08
Rot. Bonds7

About (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314321) has the molecular formula C30H29ClN8O3 and a molecular weight of 585.07 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314321
Molecular FormulaC30H29ClN8O3
Molecular Weight585.07 g/mol
Exact Mass584.21
IUPAC Name(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1
InChIInChI=1S/C30H29ClN8O3/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41)/b19-11+
InChIKeyNTSIKEKCBGDPDH-YBFXNURJSA-N
XLogP4.08
TPSA123.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.07
LogP ≤ 54.08
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'}

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Related Compounds

2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
N,4-dimethyl-3-[[1-phenyl-6-(2-pyrrolidin-1-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400216
N,4-dimethyl-3-[(1-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400217
4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 44518365
(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625291
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
CID 118144359
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 118146873
3-chloro-N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]benzamide
CID 141429628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314321) is (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1.
What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NTSIKEKCBGDPDH-YBFXNURJSA-N. The full InChI is InChI=1S/C30H29ClN8O3/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41)/b19-11+.
What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 585.07 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).