2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

C63H93N15O5S2 — CID 158221585

About 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158221585) has the molecular formula C63H93N15O5S2 and a molecular weight of 1204.67 g/mol. Its IUPAC name is 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158221585
• Molecular Formula: C63H93N15O5S2
• Molecular Weight: 1204.67 g/mol
• Exact Mass: 1203.69
• IUPAC Name: 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1
• InChI: InChI=1S/C22H33N5O.C21H31N5O2S.C20H29N5O2S/c1-16-15-23-21(26-22(2,3)4)25-20(16)24-19-7-5-6-18(14-19)17-8-10-27(11-9-17)12-13-28;1-14-13-22-20(25-21(4,5)6)24-19(14)23-17-8-7-9-18(12-17)29(27,28)26-15(2)10-11-16(26)3;1-14-13-22-19(25-20(2,3)4)24-18(14)23-15-6-5-7-17(12-15)28(26,27)16-8-10-21-11-9-16/h5-7,14-15,17,28H,8-13H2,1-4H3,(H2,23,24,25,26);7-9,12-13,15-16H,10-11H2,1-6H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25)
• InChIKey: GDHPPDNOCLBABQ-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 256.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1204.67
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158221585) is 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1.

What is the InChIKey of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GDHPPDNOCLBABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.C21H31N5O2S.C20H29N5O2S/c1-16-15-23-21(26-22(2,3)4)25-20(16)24-19-7-5-6-18(14-19)17-8-10-27(11-9-17)12-13-28;1-14-13-22-20(25-21(4,5)6)24-19(14)23-17-8-7-9-18(12-17)29(27,28)26-15(2)10-11-16(26)3;1-14-13-22-19(25-20(2,3)4)24-18(14)23-15-6-5-7-17(12-15)28(26,27)16-8-10-21-11-9-16/h5-7,14-15,17,28H,8-13H2,1-4H3,(H2,23,24,25,26);7-9,12-13,15-16H,10-11H2,1-6H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25).

What are the key properties of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1204.67 g/mol, XLogP of 11.48, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158221585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).