1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea

About 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea (PubChem CID 123861872) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name	1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea
PubChem CID	123861872
Molecular Formula	C37H41FN8O4
Molecular Weight	680.79 g/mol
Exact Mass	680.32
IUPAC Name	1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea
SMILES	[H]/N=C(\C)C(C(C)=O)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)C5)cc4)c(F)c3)nc2c1
InChI	InChI=1S/C37H41FN8O4/c1-22(39)33(23(2)47)25-7-11-29-32(20-25)41-34(43-35(29)45-15-17-50-18-16-45)26-8-12-31(30(38)19-26)42-37(49)40-27-9-5-24(6-10-27)36(48)46-14-13-28(21-46)44(3)4/h5-12,19-20,28,33,39H,13-18,21H2,1-4H3,(H2,40,42,49)/b39-22+
InChIKey	GBSBBXQOLRBMTA-WVKHYPTHSA-N
XLogP	5.40
TPSA	143.85 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea (CID 123861872) is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea is [H]/N=C(\C)C(C(C)=O)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)C5)cc4)c(F)c3)nc2c1.

What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

The InChIKey is GBSBBXQOLRBMTA-WVKHYPTHSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-22(39)33(23(2)47)25-7-11-29-32(20-25)41-34(43-35(29)45-15-17-50-18-16-45)26-8-12-31(30(38)19-26)42-37(49)40-27-9-5-24(6-10-27)36(48)46-14-13-28(21-46)44(3)4/h5-12,19-20,28,33,39H,13-18,21H2,1-4H3,(H2,40,42,49)/b39-22+.

What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea?

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea has a molecular weight of 680.79 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-imino-4-oxopentan-3-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea is sourced from PubChem (CID 123861872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).