(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol

C28H32ClF3N6O3 — CID 66830092

About (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66830092) has the molecular formula C28H32ClF3N6O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66830092
• Molecular Formula: C28H32ClF3N6O3
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.22
• IUPAC Name: (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccc3c(c2)CCN(C[C@@H](O)C(F)(F)F)CC3)ncc1Cl
• InChI: InChI=1S/C28H32ClF3N6O3/c1-40-24-15-21(38-10-12-41-13-11-38)4-5-23(24)35-26-22(29)16-33-27(36-26)34-20-3-2-18-6-8-37(9-7-19(18)14-20)17-25(39)28(30,31)32/h2-5,14-16,25,39H,6-13,17H2,1H3,(H2,33,34,35,36)/t25-/m1/s1
• InChIKey: LRIDUEDIIZHPJS-RUZDIDTESA-N
• XLogP: 4.79
• TPSA: 95.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol (CID 66830092) is (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol is COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccc3c(c2)CCN(C[C@@H](O)C(F)(F)F)CC3)ncc1Cl.

What is the InChIKey of (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is LRIDUEDIIZHPJS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32ClF3N6O3/c1-40-24-15-21(38-10-12-41-13-11-38)4-5-23(24)35-26-22(29)16-33-27(36-26)34-20-3-2-18-6-8-37(9-7-19(18)14-20)17-25(39)28(30,31)32/h2-5,14-16,25,39H,6-13,17H2,1H3,(H2,33,34,35,36)/t25-/m1/s1.

What are the key properties of (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 593.05 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[7-[[5-chloro-4-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66830092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).