5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H34IN5O3S — CID 121260982

About 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 121260982) has the molecular formula C29H34IN5O3S and a molecular weight of 659.59 g/mol. Its IUPAC name is 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 121260982
• Molecular Formula: C29H34IN5O3S
• Molecular Weight: 659.59 g/mol
• Exact Mass: 659.14
• IUPAC Name: 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1=CCNCC1)OCCC2
• InChI: InChI=1S/C29H34IN5O3S/c1-18(2)39(36,37)25-9-5-4-8-23(25)33-28-21(16-30)17-32-29(35-28)34-24-15-19(3)26(20-10-12-31-13-11-20)27-22(24)7-6-14-38-27/h4-5,8-10,15,17-18,31H,6-7,11-14,16H2,1-3H3,(H2,32,33,34,35)
• InChIKey: PZWUYMJMAYVVHU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 121260982) is 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1=CCNCC1)OCCC2.

What is the InChIKey of 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is PZWUYMJMAYVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34IN5O3S/c1-18(2)39(36,37)25-9-5-4-8-23(25)33-28-21(16-30)17-32-29(35-28)34-24-15-19(3)26(20-10-12-31-13-11-20)27-22(24)7-6-14-38-27/h4-5,8-10,15,17-18,31H,6-7,11-14,16H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 659.59 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 121260982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).