4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide

C27H28ClFN6O — CID 122428290

About 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide

4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide (PubChem CID 122428290) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide
• PubChem CID: 122428290
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(/C(N)=N/C5CC5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C27H28ClFN6O/c1-15(30)3-2-4-16-11-21(24(29)22(28)12-16)23-13-18-14-35(27(36)34-26(18)33-23)20-9-5-17(6-10-20)25(31)32-19-7-8-19/h5-6,9-15,19H,2-4,7-8,30H2,1H3,(H2,31,32)(H,33,34,36)/t15-/m0/s1
• InChIKey: LUDZRRKGHLUUDQ-HNNXBMFYSA-N
• XLogP: 4.71
• TPSA: 115.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide?

The IUPAC name of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide (CID 122428290) is 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide.

What is the SMILES notation for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide?

The canonical SMILES for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(/C(N)=N/C5CC5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide?

The InChIKey is LUDZRRKGHLUUDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-15(30)3-2-4-16-11-21(24(29)22(28)12-16)23-13-18-14-35(27(36)34-26(18)33-23)20-9-5-17(6-10-20)25(31)32-19-7-8-19/h5-6,9-15,19H,2-4,7-8,30H2,1H3,(H2,31,32)(H,33,34,36)/t15-/m0/s1.

What are the key properties of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide?

4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide has a molecular weight of 507.01 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N'-cyclopropylbenzenecarboximidamide is sourced from PubChem (CID 122428290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).