5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C30H41ClN6O3S — CID 58374574

About 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 58374574) has the molecular formula C30H41ClN6O3S and a molecular weight of 601.22 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 58374574
• Molecular Formula: C30H41ClN6O3S
• Molecular Weight: 601.22 g/mol
• Exact Mass: 600.26
• IUPAC Name: 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[C@H](N(C)C)CN1
• InChI: InChI=1S/C30H41ClN6O3S/c1-18(2)40-27-15-22(24-13-12-21(16-32-24)37(6)7)20(5)14-26(27)35-30-33-17-23(31)29(36-30)34-25-10-8-9-11-28(25)41(38,39)19(3)4/h8-11,14-15,17-19,21,24,32H,12-13,16H2,1-7H3,(H2,33,34,35,36)/t21-,24+/m0/s1
• InChIKey: CERKEEOIXJAYMH-XUZZJYLKSA-N
• XLogP: 6.25
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.22
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 58374574) is 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[C@H](N(C)C)CN1.

What is the InChIKey of 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is CERKEEOIXJAYMH-XUZZJYLKSA-N. The full InChI is InChI=1S/C30H41ClN6O3S/c1-18(2)40-27-15-22(24-13-12-21(16-32-24)37(6)7)20(5)14-26(27)35-30-33-17-23(31)29(36-30)34-25-10-8-9-11-28(25)41(38,39)19(3)4/h8-11,14-15,17-19,21,24,32H,12-13,16H2,1-7H3,(H2,33,34,35,36)/t21-,24+/m0/s1.

What are the key properties of 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 601.22 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).