2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C30H40ClN7O3S — CID 155489929

About 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155489929) has the molecular formula C30H40ClN7O3S and a molecular weight of 614.22 g/mol. Its IUPAC name is 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 155489929
• Molecular Formula: C30H40ClN7O3S
• Molecular Weight: 614.22 g/mol
• Exact Mass: 613.26
• IUPAC Name: 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCC(N)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H40ClN7O3S/c1-20(2)42(39,40)28-7-5-4-6-26(28)34-29-24(31)19-33-30(36-29)35-25-9-8-23(18-27(25)41-3)38-16-12-22(13-17-38)37-14-10-21(32)11-15-37/h4-9,18-22H,10-17,32H2,1-3H3,(H2,33,34,35,36)
• InChIKey: VJWHZDCRJUJSTP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155489929) is 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCC(N)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is VJWHZDCRJUJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O3S/c1-20(2)42(39,40)28-7-5-4-6-26(28)34-29-24(31)19-33-30(36-29)35-25-9-8-23(18-27(25)41-3)38-16-12-22(13-17-38)37-14-10-21(32)11-15-37/h4-9,18-22H,10-17,32H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 614.22 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(4-aminopiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155489929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).