4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H38F3N7O5S — CID 154648694

IUPAC4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCC(C)(C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H38F3N7O5S/c1-27(2,17-41-3)36-25-23-20(28(29,30)31)16-32-24(23)34-26(35-25)33-21-6-5-19(15-22(21)42-4)44(39,40)38-9-7-18(8-10-38)37-11-13-43-14-12-37/h5-6,15-16,18H,7-14,17H2,1-4H3,(H3,32,33,34,35,36)
InChIKeyIGUWZLGHDUKPRF-UHFFFAOYSA-N
MW641.72 g/mol
LogP4.05
Rot. Bonds10

About 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648694) has the molecular formula C28H38F3N7O5S and a molecular weight of 641.72 g/mol. Its IUPAC name is 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID154648694
Molecular FormulaC28H38F3N7O5S
Molecular Weight641.72 g/mol
Exact Mass641.26
IUPAC Name4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOCC(C)(C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C28H38F3N7O5S/c1-27(2,17-41-3)36-25-23-20(28(29,30)31)16-32-24(23)34-26(35-25)33-21-6-5-19(15-22(21)42-4)44(39,40)38-9-7-18(8-10-38)37-11-13-43-14-12-37/h5-6,15-16,18H,7-14,17H2,1-4H3,(H3,32,33,34,35,36)
InChIKeyIGUWZLGHDUKPRF-UHFFFAOYSA-N
XLogP4.05
TPSA133.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648694) is 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COCC(C)(C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is IGUWZLGHDUKPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O5S/c1-27(2,17-41-3)36-25-23-20(28(29,30)31)16-32-24(23)34-26(35-25)33-21-6-5-19(15-22(21)42-4)44(39,40)38-9-7-18(8-10-38)37-11-13-43-14-12-37/h5-6,15-16,18H,7-14,17H2,1-4H3,(H3,32,33,34,35,36).
What are the key properties of 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 641.72 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxy-2-methylpropan-2-yl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).