(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H18ClFN6O2 — CID 58314573

IUPAC(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H18ClFN6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6,8-9,13,26H,4-5,7,10H2,(H,24,27)(H,28,30,31)/b11-6+
InChIKeyPHQHAKCDUHMBFX-IZZDOVSWSA-N
MW440.87 g/mol
LogP3.14
Rot. Bonds6

About (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314573) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314573
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H18ClFN6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6,8-9,13,26H,4-5,7,10H2,(H,24,27)(H,28,30,31)/b11-6+
InChIKeyPHQHAKCDUHMBFX-IZZDOVSWSA-N
XLogP3.14
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyclopropyl-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870069
US10829492, Example 51
CID 134480319
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-pyrrolidin-1-ylpyridine-4-carboxamide
CID 165414893
N-[(2-chlorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2235561
N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119475
3-(6-{[(2-Chlorophenyl)methyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-[(1-cyclopentylpyrrolidin-3-YL)methyl]propanamide
CID 20957050
N-[(2-Chlorophenyl)methyl]-3-(6-{[3-(2-oxopyrrolidin-1-YL)propyl]amino}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanamide
CID 20957463
N-[2-(2-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168967
(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314659
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide
CID 58386294
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
CID 58386330

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314573) is (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4c(F)cccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is PHQHAKCDUHMBFX-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c22-15-2-1-3-16(23)14(15)10-24-17-8-18(26-13-4-5-13)29-20(27-17)12(9-25-29)6-11-7-19(30)28-21(11)31/h1-3,6,8-9,13,26H,4-5,7,10H2,(H,24,27)(H,28,30,31)/b11-6+.
What are the key properties of (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 440.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).