N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

C29H33N7O3 — CID 67114591

About N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 67114591) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• PubChem CID: 67114591
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• SMILES: CN(C)C1CCN(C(=O)Nc2cccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)C1
• InChI: InChI=1S/C29H33N7O3/c1-35(2)24-9-13-36(19-24)29(37)33-23-5-3-4-22(17-23)32-28-31-12-8-26(34-28)20-6-7-27(21(16-20)18-30)39-25-10-14-38-15-11-25/h3-8,12,16-17,24-25H,9-11,13-15,19H2,1-2H3,(H,33,37)(H,31,32,34)
• InChIKey: GVGPPGDJRIXSEW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 115.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (CID 67114591) is N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is CN(C)C1CCN(C(=O)Nc2cccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)C1.

What is the InChIKey of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The InChIKey is GVGPPGDJRIXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-35(2)24-9-13-36(19-24)29(37)33-23-5-3-4-22(17-23)32-28-31-12-8-26(34-28)20-6-7-27(21(16-20)18-30)39-25-10-14-38-15-11-25/h3-8,12,16-17,24-25H,9-11,13-15,19H2,1-2H3,(H,33,37)(H,31,32,34).

What are the key properties of N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 67114591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).