2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C20H25N5O4S — CID 165046262

IUPAC2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCOCC2)c2c(C)c[nH]c2n1
InChIInChI=1S/C20H25N5O4S/c1-12-11-21-18-17(12)19(22-13-6-8-29-9-7-13)25-20(24-18)23-15-5-4-14(30(3,26)27)10-16(15)28-2/h4-5,10-11,13H,6-9H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyZYCBAYKBQMRKOR-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.01
Rot. Bonds6

About 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 165046262) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID165046262
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCOCC2)c2c(C)c[nH]c2n1
InChIInChI=1S/C20H25N5O4S/c1-12-11-21-18-17(12)19(22-13-6-8-29-9-7-13)25-20(24-18)23-15-5-4-14(30(3,26)27)10-16(15)28-2/h4-5,10-11,13H,6-9H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyZYCBAYKBQMRKOR-UHFFFAOYSA-N
XLogP3.01
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 165046262) is 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCOCC2)c2c(C)c[nH]c2n1.
What is the InChIKey of 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZYCBAYKBQMRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-12-11-21-18-17(12)19(22-13-6-8-29-9-7-13)25-20(24-18)23-15-5-4-14(30(3,26)27)10-16(15)28-2/h4-5,10-11,13H,6-9H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 431.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 165046262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).