(2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide

C33H44ClFN8O2 — CID 166718425

About (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide

(2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide (PubChem CID 166718425) has the molecular formula C33H44ClFN8O2 and a molecular weight of 639.22 g/mol. Its IUPAC name is (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide
• PubChem CID: 166718425
• Molecular Formula: C33H44ClFN8O2
• Molecular Weight: 639.22 g/mol
• Exact Mass: 638.33
• IUPAC Name: (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide
• 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)[C@@H](N)CO)N4)cc2)C=3)c1
• InChI: InChI=1S/C33H44ClFN8O2/c1-19(36)4-2-5-20-14-25(30(35)26(34)15-20)29-16-22-17-43(33(45)42-32(22)41-29)24-10-8-21(9-11-24)28-7-3-6-23(40-28)12-13-39-31(38)27(37)18-44/h8-11,14-17,19,23,27-28,33,40,44-45H,2-7,12-13,18,36-37H2,1H3,(H2,38,39)(H,41,42)/t19-,23-,27-,28-,33?/m0/s1
• InChIKey: TWIFDQLPNADCHL-NPRPPYNMSA-N
• XLogP: 2.55
• TPSA: 174.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.22
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide?

The IUPAC name of (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide (CID 166718425) is (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide.

What is the SMILES notation for (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide?

The canonical SMILES for (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide 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)[C@@H](N)CO)N4)cc2)C=3)c1.

What is the InChIKey of (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide?

The InChIKey is TWIFDQLPNADCHL-NPRPPYNMSA-N. The full InChI is InChI=1S/C33H44ClFN8O2/c1-19(36)4-2-5-20-14-25(30(35)26(34)15-20)29-16-22-17-43(33(45)42-32(22)41-29)24-10-8-21(9-11-24)28-7-3-6-23(40-28)12-13-39-31(38)27(37)18-44/h8-11,14-17,19,23,27-28,33,40,44-45H,2-7,12-13,18,36-37H2,1H3,(H2,38,39)(H,41,42)/t19-,23-,27-,28-,33?/m0/s1.

What are the key properties of (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide?

(2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide has a molecular weight of 639.22 g/mol, XLogP of 2.55, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N'-[2-[(2S,6S)-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]-3-hydroxypropanimidamide is sourced from PubChem (CID 166718425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).