N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde

C32H40N6O2 — CID 155723036

About N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde

N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde (PubChem CID 155723036) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde
• PubChem CID: 155723036
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](C)CC3)c3c(N)ncnc3n2C)cc1.O=CN1CCCC12CCC2
• InChI: InChI=1S/C24H27N5O.C8H13NO/c1-14(2)24(30)28-18-11-9-17(10-12-18)21-19(16-7-5-15(3)6-8-16)20-22(25)26-13-27-23(20)29(21)4;10-7-9-6-2-5-8(9)3-1-4-8/h7,9-13,15H,1,5-6,8H2,2-4H3,(H,28,30)(H2,25,26,27);7H,1-6H2/t15-;/m1./s1
• InChIKey: QDYGQESYCJUBIZ-XFULWGLBSA-N
• XLogP: 6.10
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde (CID 155723036) is N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde is C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](C)CC3)c3c(N)ncnc3n2C)cc1.O=CN1CCCC12CCC2.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde?

The InChIKey is QDYGQESYCJUBIZ-XFULWGLBSA-N. The full InChI is InChI=1S/C24H27N5O.C8H13NO/c1-14(2)24(30)28-18-11-9-17(10-12-18)21-19(16-7-5-15(3)6-8-16)20-22(25)26-13-27-23(20)29(21)4;10-7-9-6-2-5-8(9)3-1-4-8/h7,9-13,15H,1,5-6,8H2,2-4H3,(H,28,30)(H2,25,26,27);7H,1-6H2/t15-;/m1./s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde?

N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde has a molecular weight of 540.71 g/mol, XLogP of 6.10, 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-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde is sourced from PubChem (CID 155723036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).