5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H36IN5O3S — CID 121260981

IUPAC5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)OCCC2
InChIInChI=1S/C29H36IN5O3S/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/h4-5,8-9,15,17-18,20,31H,6-7,10-14,16H2,1-3H3,(H2,32,33,34,35)
InChIKeyYNECJINJINYFBD-UHFFFAOYSA-N
MW661.61 g/mol
LogP6.18
Rot. Bonds8

About 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-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-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 121260981) has the molecular formula C29H36IN5O3S and a molecular weight of 661.61 g/mol. Its IUPAC name is 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID121260981
Molecular FormulaC29H36IN5O3S
Molecular Weight661.61 g/mol
Exact Mass661.16
IUPAC Name5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(CI)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)OCCC2
InChIInChI=1S/C29H36IN5O3S/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/h4-5,8-9,15,17-18,20,31H,6-7,10-14,16H2,1-3H3,(H2,32,33,34,35)
InChIKeyYNECJINJINYFBD-UHFFFAOYSA-N
XLogP6.18
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-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-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 121260981) is 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-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-piperidin-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-piperidin-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(c1C1CCNCC1)OCCC2.
What is the InChIKey of 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YNECJINJINYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36IN5O3S/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/h4-5,8-9,15,17-18,20,31H,6-7,10-14,16H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 5-(iodomethyl)-2-N-(7-methyl-8-piperidin-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-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 661.61 g/mol, XLogP of 6.18, 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-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 121260981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).