N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

About N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59352925) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name	N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID	59352925
Molecular Formula	C22H26F3N7O2S
Molecular Weight	509.56 g/mol
Exact Mass	509.18
IUPAC Name	N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILES	C/C(N)=C/C(N)=N/c1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1
InChI	InChI=1S/C22H26F3N7O2S/c1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25/h2-5,10-11,15,33H,6-9,12,26H2,1H3,(H,28,34)(H2,27,29,30,31)/b13-10-
InChIKey	AMMMUSFAUQUCSA-RAXLEYEMSA-N
XLogP	3.33
TPSA	142.75 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59352925) is N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is C/C(N)=C/C(N)=N/c1cc(N2CCC(O)CC2)nc(Sc2ccc(NC(=O)CC(F)(F)F)cc2)n1.

What is the InChIKey of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

The InChIKey is AMMMUSFAUQUCSA-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c1-13(26)10-17(27)29-18-11-19(32-8-6-15(33)7-9-32)31-21(30-18)35-16-4-2-14(3-5-16)28-20(34)12-22(23,24)25/h2-5,10-11,15,33H,6-9,12,26H2,1H3,(H,28,34)(H2,27,29,30,31)/b13-10-.

What are the key properties of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?

N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 509.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).