5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C₃₁H₄₀ClN₇O₃S — CID 127030999

About 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 127030999) has the molecular formula C₃₁H₄₀ClN₇O₃S and a molecular weight of 626.23 g/mol. Its IUPAC name is 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 127030999
• Molecular Formula: C₃₁H₄₀ClN₇O₃S
• Molecular Weight: 626.23 g/mol
• Exact Mass: 625.26
• IUPAC Name: 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C
• InChI: InChI=1S/C31H40ClN7O3S/c1-20(2)43(40,41)27-10-8-7-9-24(27)34-29-23(32)19-33-30(36-29)35-25-17-21-11-12-28(37-39-15-13-38(5)14-16-39)31(3,4)22(21)18-26(25)42-6/h7-10,17-20H,11-16H2,1-6H3,(H2,33,34,35,36)/b37-28+
• InChIKey: HRJNXIYDEXHXQM-PNFNHJRFSA-N
• XLogP: 5.64
• TPSA: 112.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.23
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 127030999) is 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C.

What is the InChIKey of 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is HRJNXIYDEXHXQM-PNFNHJRFSA-N. The full InChI is InChI=1S/C31H40ClN7O3S/c1-20(2)43(40,41)27-10-8-7-9-24(27)34-29-23(32)19-33-30(36-29)35-25-17-21-11-12-28(37-39-15-13-38(5)14-16-39)31(3,4)22(21)18-26(25)42-6/h7-10,17-20H,11-16H2,1-6H3,(H2,33,34,35,36)/b37-28+.

What are the key properties of 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 626.23 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127030999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127030999 — identifiers, structure, computed properties (public domain)

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