5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

C28H34ClFN6O2 — CID 67263837

About 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (PubChem CID 67263837) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
• PubChem CID: 67263837
• Molecular Formula: C28H34ClFN6O2
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.24
• IUPAC Name: 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
• SMILES: C=CCOc1cc(N(C)C)cc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
• InChI: InChI=1S/C28H34ClFN6O2/c1-5-13-38-25-17-22(35(2)3)16-24(30)26(25)33-27-23(29)18-31-28(34-27)32-21-7-6-19-8-10-36(12-14-37-4)11-9-20(19)15-21/h5-7,15-18H,1,8-14H2,2-4H3,(H2,31,32,33,34)
• InChIKey: QCMRZIGJUDRWSX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (CID 67263837) is 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is C=CCOc1cc(N(C)C)cc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The InChIKey is QCMRZIGJUDRWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-5-13-38-25-17-22(35(2)3)16-24(30)26(25)33-27-23(29)18-31-28(34-27)32-21-7-6-19-8-10-36(12-14-37-4)11-9-20(19)15-21/h5-7,15-18H,1,8-14H2,2-4H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine has a molecular weight of 541.07 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67263837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).