1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea

C37H38FN9O3 — CID 57334126

IUPAC1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(-c6cccnc6F)cc5n4)cn3)cc2)CC1
InChIInChI=1S/C37H38FN9O3/c1-45(2)28-13-16-47(17-14-28)36(48)24-5-9-27(10-6-24)41-37(49)43-32-12-8-26(23-40-32)34-42-31-22-25(29-4-3-15-39-33(29)38)7-11-30(31)35(44-34)46-18-20-50-21-19-46/h3-12,15,22-23,28H,13-14,16-21H2,1-2H3,(H2,40,41,43,49)
InChIKeyOPVRAJIBPYDKNK-UHFFFAOYSA-N
MW675.77 g/mol
LogP5.54
Rot. Bonds7

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea (PubChem CID 57334126) has the molecular formula C37H38FN9O3 and a molecular weight of 675.77 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea
PubChem CID57334126
Molecular FormulaC37H38FN9O3
Molecular Weight675.77 g/mol
Exact Mass675.31
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(-c6cccnc6F)cc5n4)cn3)cc2)CC1
InChIInChI=1S/C37H38FN9O3/c1-45(2)28-13-16-47(17-14-28)36(48)24-5-9-27(10-6-24)41-37(49)43-32-12-8-26(23-40-32)34-42-31-22-25(29-4-3-15-39-33(29)38)7-11-30(31)35(44-34)46-18-20-50-21-19-46/h3-12,15,22-23,28H,13-14,16-21H2,1-2H3,(H2,40,41,43,49)
InChIKeyOPVRAJIBPYDKNK-UHFFFAOYSA-N
XLogP5.54
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea (CID 57334126) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(-c6cccnc6F)cc5n4)cn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea?
The InChIKey is OPVRAJIBPYDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN9O3/c1-45(2)28-13-16-47(17-14-28)36(48)24-5-9-27(10-6-24)41-37(49)43-32-12-8-26(23-40-32)34-42-31-22-25(29-4-3-15-39-33(29)38)7-11-30(31)35(44-34)46-18-20-50-21-19-46/h3-12,15,22-23,28H,13-14,16-21H2,1-2H3,(H2,40,41,43,49).
What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea?
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea has a molecular weight of 675.77 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 57334126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).