1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea

C37H37FN8O3 — CID 68913647

IUPAC1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)C1
InChIInChI=1S/C37H37FN8O3/c1-44(2)29-13-15-46(23-29)36(47)25-7-11-28(12-8-25)41-37(48)40-27-9-5-24(6-10-27)34-42-33-21-30(26-4-3-14-39-22-26)32(38)20-31(33)35(43-34)45-16-18-49-19-17-45/h3-12,14,20-22,29H,13,15-19,23H2,1-2H3,(H2,40,41,48)/t29-/m1/s1
InChIKeyLTSUQINALALAFQ-GDLZYMKVSA-N
MW660.75 g/mol
LogP5.75
Rot. Bonds7

About 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea

1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea (PubChem CID 68913647) has the molecular formula C37H37FN8O3 and a molecular weight of 660.75 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea
PubChem CID68913647
Molecular FormulaC37H37FN8O3
Molecular Weight660.75 g/mol
Exact Mass660.30
IUPAC Name1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)C1
InChIInChI=1S/C37H37FN8O3/c1-44(2)29-13-15-46(23-29)36(47)25-7-11-28(12-8-25)41-37(48)40-27-9-5-24(6-10-27)34-42-33-21-30(26-4-3-14-39-22-26)32(38)20-31(33)35(43-34)45-16-18-49-19-17-45/h3-12,14,20-22,29H,13,15-19,23H2,1-2H3,(H2,40,41,48)/t29-/m1/s1
InChIKeyLTSUQINALALAFQ-GDLZYMKVSA-N
XLogP5.75
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea (CID 68913647) is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea is CN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(F)c(-c6cccnc6)cc5n4)cc3)cc2)C1.
What is the InChIKey of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea?
The InChIKey is LTSUQINALALAFQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H37FN8O3/c1-44(2)29-13-15-46(23-29)36(47)25-7-11-28(12-8-25)41-37(48)40-27-9-5-24(6-10-27)34-42-33-21-30(26-4-3-14-39-22-26)32(38)20-31(33)35(43-34)45-16-18-49-19-17-45/h3-12,14,20-22,29H,13,15-19,23H2,1-2H3,(H2,40,41,48)/t29-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea?
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea has a molecular weight of 660.75 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]urea is sourced from PubChem (CID 68913647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).