(1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide

C29H36N6O3 — CID 155309713

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

(1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 155309713) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 155309713
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](C(=O)NCC(C)(C)OC)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H36N6O3/c1-17(2)27(36)34-21-13-11-19(12-14-21)24-22(23-25(30)32-16-33-26(23)35(24)5)18-7-9-20(10-8-18)28(37)31-15-29(3,4)38-6/h7,11-14,16,20H,1,8-10,15H2,2-6H3,(H,31,37)(H,34,36)(H2,30,32,33)/t20-/m1/s1
• InChIKey: QPKQWGOTWLGOBA-HXUWFJFHSA-N
• XLogP: 4.46
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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 (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide (CID 155309713) is (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide.

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

The canonical SMILES for (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](C(=O)NCC(C)(C)OC)CC3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is QPKQWGOTWLGOBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-17(2)27(36)34-21-13-11-19(12-14-21)24-22(23-25(30)32-16-33-26(23)35(24)5)18-7-9-20(10-8-18)28(37)31-15-29(3,4)38-6/h7,11-14,16,20H,1,8-10,15H2,2-6H3,(H,31,37)(H,34,36)(H2,30,32,33)/t20-/m1/s1.

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

(1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 155309713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).