N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H32N6O3S — CID 155309010

About N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309010) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309010
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](S(=O)(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H32N6O3S/c1-17(2)27(34)31-20-10-6-19(7-11-20)24-22(23-25(28)29-16-30-26(23)32(24)3)18-8-12-21(13-9-18)37(35,36)33-14-4-5-15-33/h6-8,10-11,16,21H,1,4-5,9,12-15H2,2-3H3,(H,31,34)(H2,28,29,30)/t21-/m1/s1
• InChIKey: GEVDZSCZJUELGP-OAQYLSRUSA-N
• XLogP: 4.09
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309010) is N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](S(=O)(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is GEVDZSCZJUELGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-17(2)27(34)31-20-10-6-19(7-11-20)24-22(23-25(28)29-16-30-26(23)32(24)3)18-8-12-21(13-9-18)37(35,36)33-14-4-5-15-33/h6-8,10-11,16,21H,1,4-5,9,12-15H2,2-3H3,(H,31,34)(H2,28,29,30)/t21-/m1/s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 520.66 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[(4S)-4-pyrrolidin-1-ylsulfonylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).