2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde

C27H27ClFN5O3 — CID 89295212

About 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde

2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde (PubChem CID 89295212) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde
• PubChem CID: 89295212
• Molecular Formula: C27H27ClFN5O3
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde
• SMILES: Cc1ncc(CN2CC(C(=O)N3CCC(O)(c4ccc(F)cc4C=O)CC3)c3ccc(Cl)cc32)c(N)n1
• InChI: InChI=1S/C27H27ClFN5O3/c1-16-31-12-18(25(30)32-16)13-34-14-22(21-4-2-19(28)11-24(21)34)26(36)33-8-6-27(37,7-9-33)23-5-3-20(29)10-17(23)15-35/h2-5,10-12,15,22,37H,6-9,13-14H2,1H3,(H2,30,31,32)
• InChIKey: FUFCQROTQRYBIC-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde?

The IUPAC name of 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde (CID 89295212) is 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde.

What is the SMILES notation for 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde?

The canonical SMILES for 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde is Cc1ncc(CN2CC(C(=O)N3CCC(O)(c4ccc(F)cc4C=O)CC3)c3ccc(Cl)cc32)c(N)n1.

What is the InChIKey of 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde?

The InChIKey is FUFCQROTQRYBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-16-31-12-18(25(30)32-16)13-34-14-22(21-4-2-19(28)11-24(21)34)26(36)33-8-6-27(37,7-9-33)23-5-3-20(29)10-17(23)15-35/h2-5,10-12,15,22,37H,6-9,13-14H2,1H3,(H2,30,31,32).

What are the key properties of 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde?

2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde has a molecular weight of 524.00 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloro-2,3-dihydroindole-3-carbonyl]-4-hydroxypiperidin-4-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 89295212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).