N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide

C31H35N7O4S — CID 172623370

About N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 172623370) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 172623370
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: C/C=C/S(=O)(=O)C1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C31H35N7O4S/c1-2-16-43(40,41)25-4-3-11-37(20-25)19-22-9-10-32-28(17-22)31(39)35-24-7-5-23(6-8-24)27-18-26-29(36-27)33-21-34-30(26)38-12-14-42-15-13-38/h2,5-10,16-18,21,25H,3-4,11-15,19-20H2,1H3,(H,35,39)(H,33,34,36)/b16-2+
• InChIKey: KDINBXVTOKNBPG-APQPDGGLSA-N
• XLogP: 4.02
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide (CID 172623370) is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide is C/C=C/S(=O)(=O)C1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is KDINBXVTOKNBPG-APQPDGGLSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-2-16-43(40,41)25-4-3-11-37(20-25)19-22-9-10-32-28(17-22)31(39)35-24-7-5-23(6-8-24)27-18-26-29(36-27)33-21-34-30(26)38-12-14-42-15-13-38/h2,5-10,16-18,21,25H,3-4,11-15,19-20H2,1H3,(H,35,39)(H,33,34,36)/b16-2+.

What are the key properties of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide?

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 601.73 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 172623370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).