1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C18H24F3N7O — CID 144990599

IUPAC1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1nc2c(c(/N=C(N)/C=C(\N)C(F)(F)F)n1)CCC2
InChIInChI=1S/C18H24F3N7O/c1-27(2)16(29)12-7-4-8-28(12)17-24-11-6-3-5-10(11)15(26-17)25-14(23)9-13(22)18(19,20)21/h9,12H,3-8,22H2,1-2H3,(H2,23,24,25,26)/b13-9-
InChIKeyOXUGUNJUGRZYNS-LCYFTJDESA-N
MW411.43 g/mol
LogP1.42
Rot. Bonds4

About 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 144990599) has the molecular formula C18H24F3N7O and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID144990599
Molecular FormulaC18H24F3N7O
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1nc2c(c(/N=C(N)/C=C(\N)C(F)(F)F)n1)CCC2
InChIInChI=1S/C18H24F3N7O/c1-27(2)16(29)12-7-4-8-28(12)17-24-11-6-3-5-10(11)15(26-17)25-14(23)9-13(22)18(19,20)21/h9,12H,3-8,22H2,1-2H3,(H2,23,24,25,26)/b13-9-
InChIKeyOXUGUNJUGRZYNS-LCYFTJDESA-N
XLogP1.42
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 144990599) is 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1c1nc2c(c(/N=C(N)/C=C(\N)C(F)(F)F)n1)CCC2.
What is the InChIKey of 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OXUGUNJUGRZYNS-LCYFTJDESA-N. The full InChI is InChI=1S/C18H24F3N7O/c1-27(2)16(29)12-7-4-8-28(12)17-24-11-6-3-5-10(11)15(26-17)25-14(23)9-13(22)18(19,20)21/h9,12H,3-8,22H2,1-2H3,(H2,23,24,25,26)/b13-9-.
What are the key properties of 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144990599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).