N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

About N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 162567491) has the molecular formula C21H23F3N8O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID	162567491
Molecular Formula	C21H23F3N8O2
Molecular Weight	476.46 g/mol
Exact Mass	476.19
IUPAC Name	N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILES	CNC(=O)/C(=N\CCC(F)(F)F)C(=CN)NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChI	InChI=1S/C21H23F3N8O2/c1-26-19(33)17(29-7-6-21(22,23)24)16(8-25)32-20(34)18-15(30-13-9-27-11-28-10-13)5-4-14(31-18)12-2-3-12/h4-5,8-12,30H,2-3,6-7,25H2,1H3,(H,26,33)(H,32,34)/b16-8?,29-17-
InChIKey	SQWIZUSAGWLDKD-DXAWKXCRSA-N
XLogP	2.16
TPSA	147.28 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The IUPAC name of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 162567491) is N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

What is the SMILES notation for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The canonical SMILES for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is CNC(=O)/C(=N\CCC(F)(F)F)C(=CN)NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.

What is the InChIKey of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

The InChIKey is SQWIZUSAGWLDKD-DXAWKXCRSA-N. The full InChI is InChI=1S/C21H23F3N8O2/c1-26-19(33)17(29-7-6-21(22,23)24)16(8-25)32-20(34)18-15(30-13-9-27-11-28-10-13)5-4-14(31-18)12-2-3-12/h4-5,8-12,30H,2-3,6-7,25H2,1H3,(H,26,33)(H,32,34)/b16-8?,29-17-.

What are the key properties of N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?

N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-4-(methylamino)-4-oxo-3-(3,3,3-trifluoropropylimino)but-1-en-2-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 162567491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).