4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H28N6O4S — CID 164959318

IUPAC4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NC2CCC2)c2c(C)c[nH]c2n1
InChIInChI=1S/C22H28N6O4S/c1-14-13-23-20-19(14)21(24-15-4-3-5-15)27-22(26-20)25-17-7-6-16(12-18(17)31-2)33(29,30)28-8-10-32-11-9-28/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyJRNNVNFRYDELID-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.00
Rot. Bonds7

About 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164959318) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID164959318
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NC2CCC2)c2c(C)c[nH]c2n1
InChIInChI=1S/C22H28N6O4S/c1-14-13-23-20-19(14)21(24-15-4-3-5-15)27-22(26-20)25-17-7-6-16(12-18(17)31-2)33(29,30)28-8-10-32-11-9-28/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyJRNNVNFRYDELID-UHFFFAOYSA-N
XLogP3.00
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046262
4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165062721
5-chloro-4-N-cyclopentyl-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996898
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046264
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164974843
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648752
3-chloro-6-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 154698212
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
4-N-[(2R)-butan-2-yl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648842

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164959318) is 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NC2CCC2)c2c(C)c[nH]c2n1.
What is the InChIKey of 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is JRNNVNFRYDELID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14-13-23-20-19(14)21(24-15-4-3-5-15)27-22(26-20)25-17-7-6-16(12-18(17)31-2)33(29,30)28-8-10-32-11-9-28/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 472.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164959318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).