5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane

C33H48ClN5O2 — CID 143694718

About 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane

5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane (PubChem CID 143694718) has the molecular formula C33H48ClN5O2 and a molecular weight of 582.23 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane
• PubChem CID: 143694718
• Molecular Formula: C33H48ClN5O2
• Molecular Weight: 582.23 g/mol
• Exact Mass: 581.35
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane
• SMILES: C=O.CC(C)C.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2C)CC1
• InChI: InChI=1S/C28H36ClN5O.C4H10.CH2O/c1-17(2)35-26-15-22(20-10-12-21(30-5)13-11-20)19(4)14-25(26)33-28-31-16-23(29)27(34-28)32-24-9-7-6-8-18(24)3;1-4(2)3;1-2/h6-9,14-17,20-21,30H,10-13H2,1-5H3,(H2,31,32,33,34);4H,1-3H3;1H2
• InChIKey: SQZMKGSAUWTKIT-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.23
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane?

The IUPAC name of 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane (CID 143694718) is 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane?

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane is C=O.CC(C)C.CNC1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2C)CC1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane?

The InChIKey is SQZMKGSAUWTKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O.C4H10.CH2O/c1-17(2)35-26-15-22(20-10-12-21(30-5)13-11-20)19(4)14-25(26)33-28-31-16-23(29)27(34-28)32-24-9-7-6-8-18(24)3;1-4(2)3;1-2/h6-9,14-17,20-21,30H,10-13H2,1-5H3,(H2,31,32,33,34);4H,1-3H3;1H2.

What are the key properties of 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane?

5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane has a molecular weight of 582.23 g/mol, XLogP of 8.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane is sourced from PubChem (CID 143694718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).