2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

C28H33N7O4S — CID 87187844

About 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87187844) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 87187844
• Molecular Formula: C28H33N7O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC(C)CO)nc(Nc4ccc(N5CCN(CC=O)CC5)cc4)nc32)cc1
• InChI: InChI=1S/C28H33N7O4S/c1-20-3-9-24(10-4-20)40(38,39)35-12-11-25-26(29-21(2)19-37)31-28(32-27(25)35)30-22-5-7-23(8-6-22)34-15-13-33(14-16-34)17-18-36/h3-12,18,21,37H,13-17,19H2,1-2H3,(H2,29,30,31,32)
• InChIKey: GWXQWRJLVZWURF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde (CID 87187844) is 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(NC(C)CO)nc(Nc4ccc(N5CCN(CC=O)CC5)cc4)nc32)cc1.

What is the InChIKey of 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?

The InChIKey is GWXQWRJLVZWURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-20-3-9-24(10-4-20)40(38,39)35-12-11-25-26(29-21(2)19-37)31-28(32-27(25)35)30-22-5-7-23(8-6-22)34-15-13-33(14-16-34)17-18-36/h3-12,18,21,37H,13-17,19H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde?

2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 563.68 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87187844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).