2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine

C30H36ClFN8O2 — CID 122540971

About 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine

2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine (PubChem CID 122540971) has the molecular formula C30H36ClFN8O2 and a molecular weight of 595.12 g/mol. Its IUPAC name is 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine
• PubChem CID: 122540971
• Molecular Formula: C30H36ClFN8O2
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(N5CCOC(CCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C30H36ClFN8O2/c1-18(33)3-2-4-19-13-24(27(32)25(31)14-19)26-15-20-16-40(30(41)38-28(20)37-26)22-7-5-21(6-8-22)39-11-12-42-23(17-39)9-10-36-29(34)35/h5-8,13-16,18,23H,2-4,9-12,17,33H2,1H3,(H4,34,35,36)(H,37,38,41)/t18-,23?/m0/s1
• InChIKey: AZNQNSYAQLOJPS-XNUZUHMRSA-N
• XLogP: 3.71
• TPSA: 153.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine (CID 122540971) is 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine.

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

The canonical SMILES for 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(N5CCOC(CCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is AZNQNSYAQLOJPS-XNUZUHMRSA-N. The full InChI is InChI=1S/C30H36ClFN8O2/c1-18(33)3-2-4-19-13-24(27(32)25(31)14-19)26-15-20-16-40(30(41)38-28(20)37-26)22-7-5-21(6-8-22)39-11-12-42-23(17-39)9-10-36-29(34)35/h5-8,13-16,18,23H,2-4,9-12,17,33H2,1H3,(H4,34,35,36)(H,37,38,41)/t18-,23?/m0/s1.

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

2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine has a molecular weight of 595.12 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine is sourced from PubChem (CID 122540971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).