N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

C17H16FN5O — CID 137282308

IUPACN-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccncn1)=N\C(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C17H16FN5O/c18-13-4-2-1-3-12(13)17(7-8-17)16(24)23-14(19)5-10-21-15-6-9-20-11-22-15/h1-6,9-11H,7-8H2,(H2,19,23,24)(H,20,21,22)/b10-5-
InChIKeyPRQMPSJLYMZKAI-YHYXMXQVSA-N
MW325.35 g/mol
LogP2.16
Rot. Bonds5

About N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 137282308) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID137282308
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC NameN-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccncn1)=N\C(=O)C1(c2ccccc2F)CC1
InChIInChI=1S/C17H16FN5O/c18-13-4-2-1-3-12(13)17(7-8-17)16(24)23-14(19)5-10-21-15-6-9-20-11-22-15/h1-6,9-11H,7-8H2,(H2,19,23,24)(H,20,21,22)/b10-5-
InChIKeyPRQMPSJLYMZKAI-YHYXMXQVSA-N
XLogP2.16
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide (CID 137282308) is N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide is NC(/C=C\Nc1ccncn1)=N\C(=O)C1(c2ccccc2F)CC1.
What is the InChIKey of N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is PRQMPSJLYMZKAI-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H16FN5O/c18-13-4-2-1-3-12(13)17(7-8-17)16(24)23-14(19)5-10-21-15-6-9-20-11-22-15/h1-6,9-11H,7-8H2,(H2,19,23,24)(H,20,21,22)/b10-5-.
What are the key properties of N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide?
N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(pyrimidin-4-ylamino)prop-2-enylidene]-1-(2-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 137282308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).