4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine

C26H38ClN7O5S2 — CID 147136055

About 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine

4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine (PubChem CID 147136055) has the molecular formula C26H38ClN7O5S2 and a molecular weight of 628.22 g/mol. Its IUPAC name is 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
• PubChem CID: 147136055
• Molecular Formula: C26H38ClN7O5S2
• Molecular Weight: 628.22 g/mol
• Exact Mass: 627.21
• IUPAC Name: 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
• SMILES: C/N=C/C(Nc1nc(Nc2cc(C)c(C3CN(S(C)(=O)=O)C3)cc2OC(C)C)ncc1Cl)=C(N)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C26H38ClN7O5S2/c1-15(2)14-41(37,38)24(28)22(11-29-6)31-25-20(27)10-30-26(33-25)32-21-8-17(5)19(9-23(21)39-16(3)4)18-12-34(13-18)40(7,35)36/h8-11,15-16,18H,12-14,28H2,1-7H3,(H2,30,31,32,33)/b24-22?,29-11+
• InChIKey: SKPZVULSYDHWEF-CFKKJWRPSA-N
• XLogP: 3.64
• TPSA: 168.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.22
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine (CID 147136055) is 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine is C/N=C/C(Nc1nc(Nc2cc(C)c(C3CN(S(C)(=O)=O)C3)cc2OC(C)C)ncc1Cl)=C(N)S(=O)(=O)CC(C)C.

What is the InChIKey of 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?

The InChIKey is SKPZVULSYDHWEF-CFKKJWRPSA-N. The full InChI is InChI=1S/C26H38ClN7O5S2/c1-15(2)14-41(37,38)24(28)22(11-29-6)31-25-20(27)10-30-26(33-25)32-21-8-17(5)19(9-23(21)39-16(3)4)18-12-34(13-18)40(7,35)36/h8-11,15-16,18H,12-14,28H2,1-7H3,(H2,30,31,32,33)/b24-22?,29-11+.

What are the key properties of 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine?

4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 628.22 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-amino-3-methylimino-1-(2-methylpropylsulfonyl)prop-1-en-2-yl]-5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 147136055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).