N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C27H30N6O2 — CID 155309008

About N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155309008) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 155309008
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(C3=CC[C@@H](C(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H30N6O2/c1-3-21(34)31-20-12-10-18(11-13-20)24-22(23-25(28)29-16-30-26(23)32(24)2)17-6-8-19(9-7-17)27(35)33-14-4-5-15-33/h3,6,10-13,16,19H,1,4-5,7-9,14-15H2,2H3,(H,31,34)(H2,28,29,30)/t19-/m1/s1
• InChIKey: JMLHWAZRACQOAC-LJQANCHMSA-N
• XLogP: 4.15
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155309008) is N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

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

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

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

The InChIKey is JMLHWAZRACQOAC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-3-21(34)31-20-12-10-18(11-13-20)24-22(23-25(28)29-16-30-26(23)32(24)2)17-6-8-19(9-7-17)27(35)33-14-4-5-15-33/h3,6,10-13,16,19H,1,4-5,7-9,14-15H2,2H3,(H,31,34)(H2,28,29,30)/t19-/m1/s1.

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

N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 470.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).