(5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C21H28ClN7O — CID 174630430

About (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

(5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 174630430) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 174630430
• Molecular Formula: C21H28ClN7O
• Molecular Weight: 429.96 g/mol
• Exact Mass: 429.20
• IUPAC Name: (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: CC1(C)CC(CN2c3nc(N)nc(Cl)c3/C(=C/c3ncc[nH]3)C2C=O)CC(C)(C)N1
• InChI: InChI=1S/C21H28ClN7O/c1-20(2)8-12(9-21(3,4)28-20)10-29-14(11-30)13(7-15-24-5-6-25-15)16-17(22)26-19(23)27-18(16)29/h5-7,11-12,14,28H,8-10H2,1-4H3,(H,24,25)(H2,23,26,27)/b13-7+
• InChIKey: NELFEWRIJZCJKF-NTUHNPAUSA-N
• XLogP: 2.92
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.96
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 174630430) is (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CC1(C)CC(CN2c3nc(N)nc(Cl)c3/C(=C/c3ncc[nH]3)C2C=O)CC(C)(C)N1.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is NELFEWRIJZCJKF-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-20(2)8-12(9-21(3,4)28-20)10-29-14(11-30)13(7-15-24-5-6-25-15)16-17(22)26-19(23)27-18(16)29/h5-7,11-12,14,28H,8-10H2,1-4H3,(H,24,25)(H2,23,26,27)/b13-7+.

What are the key properties of (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

(5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 429.96 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-(1H-imidazol-2-ylmethylidene)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-6H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 174630430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).