N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C30H34N6O2 — CID 170154535

About N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 170154535) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 170154535
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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](C(=O)N4CCC5C(C)C54)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C30H34N6O2/c1-16(2)29(37)34-21-11-9-19(10-12-21)26-23(24-27(31)32-15-33-28(24)35(26)4)18-5-7-20(8-6-18)30(38)36-14-13-22-17(3)25(22)36/h5,9-12,15,17,20,22,25H,1,6-8,13-14H2,2-4H3,(H,34,37)(H2,31,32,33)/t17?,20-,22?,25?/m1/s1
• InChIKey: XSIKXXMDCBURNP-WGWIWFOKSA-N
• XLogP: 4.78
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.78
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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 170154535) is N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-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](C(=O)N4CCC5C(C)C54)CC3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is XSIKXXMDCBURNP-WGWIWFOKSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-16(2)29(37)34-21-11-9-19(10-12-21)26-23(24-27(31)32-15-33-28(24)35(26)4)18-5-7-20(8-6-18)30(38)36-14-13-22-17(3)25(22)36/h5,9-12,15,17,20,22,25H,1,6-8,13-14H2,2-4H3,(H,34,37)(H2,31,32,33)/t17?,20-,22?,25?/m1/s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 510.64 g/mol, XLogP of 4.78, 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-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 170154535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).