5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine

C30H42ClN7O4S — CID 118549988

About 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 118549988) has the molecular formula C30H42ClN7O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 118549988
• Molecular Formula: C30H42ClN7O4S
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.27
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
• SMILES: COCC1CC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)CC(C)C)n3)cc2C)CCN1C
• InChI: InChI=1S/C30H42ClN7O4S/c1-18(2)17-43(39,40)29-26(15-38(5)36-29)33-28-24(31)14-32-30(35-28)34-25-11-19(3)23(13-27(25)42-22-7-8-22)20-9-10-37(4)21(12-20)16-41-6/h11,13-15,18,20-22H,7-10,12,16-17H2,1-6H3,(H2,32,33,34,35)
• InChIKey: QFHDKCUFICUFTL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 118549988) is 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine is COCC1CC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)CC(C)C)n3)cc2C)CCN1C.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

The InChIKey is QFHDKCUFICUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN7O4S/c1-18(2)17-43(39,40)29-26(15-38(5)36-29)33-28-24(31)14-32-30(35-28)34-25-11-19(3)23(13-27(25)42-22-7-8-22)20-9-10-37(4)21(12-20)16-41-6/h11,13-15,18,20-22H,7-10,12,16-17H2,1-6H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 632.23 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118549988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).