N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide

C36H42ClFN8O — CID 134315180

About N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide

N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide (PubChem CID 134315180) has the molecular formula C36H42ClFN8O and a molecular weight of 657.24 g/mol. Its IUPAC name is N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide
• PubChem CID: 134315180
• Molecular Formula: C36H42ClFN8O
• Molecular Weight: 657.24 g/mol
• Exact Mass: 656.32
• IUPAC Name: N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@H]4CCC[C@H](CC/N=C(\N)c5ccccn5)N4)cc2)C=3)c1
• InChI: InChI=1S/C36H42ClFN8O/c1-22(39)6-4-7-23-18-28(33(38)29(37)19-23)32-20-25-21-46(36(47)45-35(25)44-32)27-13-11-24(12-14-27)30-10-5-8-26(43-30)15-17-42-34(40)31-9-2-3-16-41-31/h2-3,9,11-14,16,18-22,26,30,36,43,47H,4-8,10,15,17,39H2,1H3,(H2,40,42)(H,44,45)/t22-,26+,30+,36?/m0/s1
• InChIKey: SCIAKIZJZNGUMI-CMGDMTKJSA-N
• XLogP: 4.67
• TPSA: 140.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.24
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide?

The IUPAC name of N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide (CID 134315180) is N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide.

What is the SMILES notation for N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide?

The canonical SMILES for N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@H]4CCC[C@H](CC/N=C(\N)c5ccccn5)N4)cc2)C=3)c1.

What is the InChIKey of N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide?

The InChIKey is SCIAKIZJZNGUMI-CMGDMTKJSA-N. The full InChI is InChI=1S/C36H42ClFN8O/c1-22(39)6-4-7-23-18-28(33(38)29(37)19-23)32-20-25-21-46(36(47)45-35(25)44-32)27-13-11-24(12-14-27)30-10-5-8-26(43-30)15-17-42-34(40)31-9-2-3-16-41-31/h2-3,9,11-14,16,18-22,26,30,36,43,47H,4-8,10,15,17,39H2,1H3,(H2,40,42)(H,44,45)/t22-,26+,30+,36?/m0/s1.

What are the key properties of N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide?

N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide has a molecular weight of 657.24 g/mol, XLogP of 4.67, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2R,6R)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]pyridine-2-carboximidamide is sourced from PubChem (CID 134315180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).