1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea

C36H35F2N9O3 — CID 67514278

IUPAC1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cccnc6F)cc5n4)cc3F)cc2)C1
InChIInChI=1S/C36H35F2N9O3/c1-45(2)26-11-13-47(21-26)35(48)22-5-8-25(9-6-22)41-36(49)43-29-10-7-23(18-28(29)37)33-42-30-19-24(27-4-3-12-39-32(27)38)20-40-31(30)34(44-33)46-14-16-50-17-15-46/h3-10,12,18-20,26H,11,13-17,21H2,1-2H3,(H2,41,43,49)
InChIKeyWIRVATGMIPFQMB-UHFFFAOYSA-N
MW679.73 g/mol
LogP5.29
Rot. Bonds7

About 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea

1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67514278) has the molecular formula C36H35F2N9O3 and a molecular weight of 679.73 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID67514278
Molecular FormulaC36H35F2N9O3
Molecular Weight679.73 g/mol
Exact Mass679.28
IUPAC Name1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cccnc6F)cc5n4)cc3F)cc2)C1
InChIInChI=1S/C36H35F2N9O3/c1-45(2)26-11-13-47(21-26)35(48)22-5-8-25(9-6-22)41-36(49)43-29-10-7-23(18-28(29)37)33-42-30-19-24(27-4-3-12-39-32(27)38)20-40-31(30)34(44-33)46-14-16-50-17-15-46/h3-10,12,18-20,26H,11,13-17,21H2,1-2H3,(H2,41,43,49)
InChIKeyWIRVATGMIPFQMB-UHFFFAOYSA-N
XLogP5.29
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 55.29
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-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 67514278) is 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cccnc6F)cc5n4)cc3F)cc2)C1.
What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is WIRVATGMIPFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N9O3/c1-45(2)26-11-13-47(21-26)35(48)22-5-8-25(9-6-22)41-36(49)43-29-10-7-23(18-28(29)37)33-42-30-19-24(27-4-3-12-39-32(27)38)20-40-31(30)34(44-33)46-14-16-50-17-15-46/h3-10,12,18-20,26H,11,13-17,21H2,1-2H3,(H2,41,43,49).
What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 679.73 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 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-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67514278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).