4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide

C56H60N12O4 — CID 155309276

About 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide

4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide (PubChem CID 155309276) has the molecular formula C56H60N12O4 and a molecular weight of 965.18 g/mol. Its IUPAC name is 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 155309276
• Molecular Formula: C56H60N12O4
• Molecular Weight: 965.18 g/mol
• Exact Mass: 964.49
• IUPAC Name: 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(C)C)cc3)c3c(N)ncnc3n2CC2CCN(C(=O)[C@H]3CC=C(c4c(-c5ccc(NC(=O)C(=C)C)cc5)n(C)c5ncnc(N)c45)CC3)[C@H]2C)cc1
• InChI: InChI=1S/C56H60N12O4/c1-8-43(69)64-41-21-19-37(20-22-41)49-45(35-9-13-38(14-10-35)55(71)59-27-31(2)3)47-51(58)61-30-63-53(47)68(49)28-40-25-26-67(33(40)6)56(72)39-15-11-34(12-16-39)44-46-50(57)60-29-62-52(46)66(7)48(44)36-17-23-42(24-18-36)65-54(70)32(4)5/h8-11,13-14,17-24,29-31,33,39-40H,1,4,12,15-16,25-28H2,2-3,5-7H3,(H,59,71)(H,64,69)(H,65,70)(H2,57,60,62)(H2,58,61,63)/t33-,39-,40?/m0/s1
• InChIKey: ZCZDYZMVDADRPC-DVYLKQCPSA-N
• XLogP: 9.02
• TPSA: 221.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.18
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide (CID 155309276) is 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(C)C)cc3)c3c(N)ncnc3n2CC2CCN(C(=O)[C@H]3CC=C(c4c(-c5ccc(NC(=O)C(=C)C)cc5)n(C)c5ncnc(N)c45)CC3)[C@H]2C)cc1.

What is the InChIKey of 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide?

The InChIKey is ZCZDYZMVDADRPC-DVYLKQCPSA-N. The full InChI is InChI=1S/C56H60N12O4/c1-8-43(69)64-41-21-19-37(20-22-41)49-45(35-9-13-38(14-10-35)55(71)59-27-31(2)3)47-51(58)61-30-63-53(47)68(49)28-40-25-26-67(33(40)6)56(72)39-15-11-34(12-16-39)44-46-50(57)60-29-62-52(46)66(7)48(44)36-17-23-42(24-18-36)65-54(70)32(4)5/h8-11,13-14,17-24,29-31,33,39-40H,1,4,12,15-16,25-28H2,2-3,5-7H3,(H,59,71)(H,64,69)(H,65,70)(H2,57,60,62)(H2,58,61,63)/t33-,39-,40?/m0/s1.

What are the key properties of 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide?

4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 965.18 g/mol, XLogP of 9.02, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[[(2S)-1-[(1R)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]-2-methylpyrrolidin-3-yl]methyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 155309276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).