2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H30N6O4S — CID 121320420

IUPAC2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C26H30N6O4S/c1-17(2)37(33,34)23-7-5-4-6-21(23)28-25-19-10-11-27-24(19)30-26(31-25)29-20-9-8-18(16-22(20)35-3)32-12-14-36-15-13-32/h4-11,16-17H,12-15H2,1-3H3,(H3,27,28,29,30,31)
InChIKeyXPJPOQUSXHXZIK-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.47
Rot. Bonds8

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

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 121320420) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID121320420
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C26H30N6O4S/c1-17(2)37(33,34)23-7-5-4-6-21(23)28-25-19-10-11-27-24(19)30-26(31-25)29-20-9-8-18(16-22(20)35-3)32-12-14-36-15-13-32/h4-11,16-17H,12-15H2,1-3H3,(H3,27,28,29,30,31)
InChIKeyXPJPOQUSXHXZIK-UHFFFAOYSA-N
XLogP4.47
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 121320420) is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.
What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is XPJPOQUSXHXZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-17(2)37(33,34)23-7-5-4-6-21(23)28-25-19-10-11-27-24(19)30-26(31-25)29-20-9-8-18(16-22(20)35-3)32-12-14-36-15-13-32/h4-11,16-17H,12-15H2,1-3H3,(H3,27,28,29,30,31).
What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 522.63 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 121320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).