5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H36ClN5O4S — CID 131729600

About 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 131729600) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 131729600
• Molecular Formula: C29H36ClN5O4S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.22
• IUPAC Name: 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc2c1CCC(N1CCOCC1)CC2
• InChI: InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)26-7-5-4-6-24(26)32-28-23(30)18-31-29(34-28)33-25-13-9-20-8-10-21(35-14-16-39-17-15-35)11-12-22(20)27(25)38-3/h4-7,9,13,18-19,21H,8,10-12,14-17H2,1-3H3,(H2,31,32,33,34)
• InChIKey: ARBQSCUJILJJDW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 131729600) is 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc2c1CCC(N1CCOCC1)CC2.

What is the InChIKey of 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is ARBQSCUJILJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-19(2)40(36,37)26-7-5-4-6-24(26)32-28-23(30)18-31-29(34-28)33-25-13-9-20-8-10-21(35-14-16-39-17-15-35)11-12-22(20)27(25)38-3/h4-7,9,13,18-19,21H,8,10-12,14-17H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 586.16 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 131729600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).