N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane

About N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane

N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane (PubChem CID 145083264) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane.

Molecular Properties

Compound Name	N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane
PubChem CID	145083264
Molecular Formula	C31H43F2N5O2
Molecular Weight	555.71 g/mol
Exact Mass	555.34
IUPAC Name	N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane
SMILES	CC.CCC.CCCNCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChI	InChI=1S/C26H29F2N5O2.C3H8.C2H6/c1-3-8-30-9-10-35-24-23(31-14-32-25(24)29)20-12-18(27)13-22(15(20)2)33-26(34)19-7-6-17(11-21(19)28)16-4-5-16;1-3-2;1-2/h6-7,11-14,16,30H,3-5,8-10H2,1-2H3,(H,33,34)(H2,29,31,32);3H2,1-2H3;1-2H3
InChIKey	YUFNDXNQXYXLKJ-UHFFFAOYSA-N
XLogP	7.26
TPSA	102.16 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane?

The IUPAC name of N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane (CID 145083264) is N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane.

What is the SMILES notation for N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane?

The canonical SMILES for N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane is CC.CCC.CCCNCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane?

The InChIKey is YUFNDXNQXYXLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2.C3H8.C2H6/c1-3-8-30-9-10-35-24-23(31-14-32-25(24)29)20-12-18(27)13-22(15(20)2)33-26(34)19-7-6-17(11-21(19)28)16-4-5-16;1-3-2;1-2/h6-7,11-14,16,30H,3-5,8-10H2,1-2H3,(H,33,34)(H2,29,31,32);3H2,1-2H3;1-2H3.

What are the key properties of N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane?

N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane has a molecular weight of 555.71 g/mol, XLogP of 7.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane is sourced from PubChem (CID 145083264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).