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

C35H37FN10O3 — CID 67514354

IUPAC1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3F)cc2)C1
InChIInChI=1S/C35H37FN10O3/c1-43(2)27-10-11-46(21-27)34(47)22-4-7-26(8-5-22)39-35(48)41-29-9-6-23(16-28(29)36)32-40-30-17-24(25-19-38-44(3)20-25)18-37-31(30)33(42-32)45-12-14-49-15-13-45/h4-9,16-20,27H,10-15,21H2,1-3H3,(H2,39,41,48)/t27-/m1/s1
InChIKeyMASAAXWWDYEZRT-HHHXNRCGSA-N
MW664.75 g/mol
LogP4.49
Rot. Bonds7

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

1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67514354) has the molecular formula C35H37FN10O3 and a molecular weight of 664.75 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID67514354
Molecular FormulaC35H37FN10O3
Molecular Weight664.75 g/mol
Exact Mass664.30
IUPAC Name1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3F)cc2)C1
InChIInChI=1S/C35H37FN10O3/c1-43(2)27-10-11-46(21-27)34(47)22-4-7-26(8-5-22)39-35(48)41-29-9-6-23(16-28(29)36)32-40-30-17-24(25-19-38-44(3)20-25)18-37-31(30)33(42-32)45-12-14-49-15-13-45/h4-9,16-20,27H,10-15,21H2,1-3H3,(H2,39,41,48)/t27-/m1/s1
InChIKeyMASAAXWWDYEZRT-HHHXNRCGSA-N
XLogP4.49
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.75
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-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-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 67514354) is 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is CN(C)[C@@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3F)cc2)C1.
What is the InChIKey of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is MASAAXWWDYEZRT-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H37FN10O3/c1-43(2)27-10-11-46(21-27)34(47)22-4-7-26(8-5-22)39-35(48)41-29-9-6-23(16-28(29)36)32-40-30-17-24(25-19-38-44(3)20-25)18-37-31(30)33(42-32)45-12-14-49-15-13-45/h4-9,16-20,27H,10-15,21H2,1-3H3,(H2,39,41,48)/t27-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 664.75 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67514354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).