2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol

C24H26N4O3S — CID 163204360

IUPAC2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)(C)O)nc(-c4ccccc4)nc32)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-10-12-19(13-11-16)32(30,31)28-17(2)14-20-22(25-15-24(3,4)29)26-21(27-23(20)28)18-8-6-5-7-9-18/h5-14,29H,15H2,1-4H3,(H,25,26,27)
InChIKeyIZHMVTYYEFZKRX-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.13
Rot. Bonds6

About 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol

2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 163204360) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID163204360
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)(C)O)nc(-c4ccccc4)nc32)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-10-12-19(13-11-16)32(30,31)28-17(2)14-20-22(25-15-24(3,4)29)26-21(27-23(20)28)18-8-6-5-7-9-18/h5-14,29H,15H2,1-4H3,(H,25,26,27)
InChIKeyIZHMVTYYEFZKRX-UHFFFAOYSA-N
XLogP4.13
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol (CID 163204360) is 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol is Cc1ccc(S(=O)(=O)n2c(C)cc3c(NCC(C)(C)O)nc(-c4ccccc4)nc32)cc1.
What is the InChIKey of 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is IZHMVTYYEFZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-10-12-19(13-11-16)32(30,31)28-17(2)14-20-22(25-15-24(3,4)29)26-21(27-23(20)28)18-8-6-5-7-9-18/h5-14,29H,15H2,1-4H3,(H,25,26,27).
What are the key properties of 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol?
2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 450.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-methyl-7-(4-methylphenyl)sulfonyl-2-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 163204360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).