N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C26H31F2N7O4S — CID 118288939

About N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288939) has the molecular formula C26H31F2N7O4S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 118288939
• Molecular Formula: C26H31F2N7O4S
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOc1nc(Nc2cnn(CCN3CCO[C@@H](C(F)F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H31F2N7O4S/c1-4-38-25-20-9-10-35(40(36,37)19-7-5-17(2)6-8-19)24(20)31-26(32-25)30-21-15-29-34(18(21)3)12-11-33-13-14-39-22(16-33)23(27)28/h5-10,15,22-23H,4,11-14,16H2,1-3H3,(H,30,31,32)/t22-/m1/s1
• InChIKey: MJVXTBPEPJEAPP-JOCHJYFZSA-N
• XLogP: 3.59
• TPSA: 116.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288939) is N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(CCN3CCO[C@@H](C(F)F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is MJVXTBPEPJEAPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31F2N7O4S/c1-4-38-25-20-9-10-35(40(36,37)19-7-5-17(2)6-8-19)24(20)31-26(32-25)30-21-15-29-34(18(21)3)12-11-33-13-14-39-22(16-33)23(27)28/h5-10,15,22-23H,4,11-14,16H2,1-3H3,(H,30,31,32)/t22-/m1/s1.

What are the key properties of N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 575.64 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2R)-2-(difluoromethyl)morpholin-4-yl]ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).