2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine

C30H38ClFN8O3 — CID 122428146

IUPAC2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine
SMILESCOC[C@@H](CCN=C(N)N)NCc1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H38ClFN8O3/c1-43-17-22(9-10-36-29(34)35)37-14-18-5-7-23(8-6-18)40-15-20-13-26(38-28(20)39-30(40)42)24-11-19(12-25(31)27(24)32)3-2-4-21(33)16-41/h5-8,11-13,15,21-22,37,41H,2-4,9-10,14,16-17,33H2,1H3,(H4,34,35,36)(H,38,39,42)/t21-,22-/m1/s1
InChIKeySWXCZGDDXUUNOG-FGZHOGPDSA-N
MW613.14 g/mol
LogP2.58
Rot. Bonds15

About 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine

2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine (PubChem CID 122428146) has the molecular formula C30H38ClFN8O3 and a molecular weight of 613.14 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine
PubChem CID122428146
Molecular FormulaC30H38ClFN8O3
Molecular Weight613.14 g/mol
Exact Mass612.27
IUPAC Name2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine
SMILESCOC[C@@H](CCN=C(N)N)NCc1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H38ClFN8O3/c1-43-17-22(9-10-36-29(34)35)37-14-18-5-7-23(8-6-18)40-15-20-13-26(38-28(20)39-30(40)42)24-11-19(12-25(31)27(24)32)3-2-4-21(33)16-41/h5-8,11-13,15,21-22,37,41H,2-4,9-10,14,16-17,33H2,1H3,(H4,34,35,36)(H,38,39,42)/t21-,22-/m1/s1
InChIKeySWXCZGDDXUUNOG-FGZHOGPDSA-N
XLogP2.58
TPSA182.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine?
The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine (CID 122428146) is 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine is COC[C@@H](CCN=C(N)N)NCc1ccc(-n2cc3cc(-c4cc(CCC[C@@H](N)CO)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine?
The InChIKey is SWXCZGDDXUUNOG-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H38ClFN8O3/c1-43-17-22(9-10-36-29(34)35)37-14-18-5-7-23(8-6-18)40-15-20-13-26(38-28(20)39-30(40)42)24-11-19(12-25(31)27(24)32)3-2-4-21(33)16-41/h5-8,11-13,15,21-22,37,41H,2-4,9-10,14,16-17,33H2,1H3,(H4,34,35,36)(H,38,39,42)/t21-,22-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine?
2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine has a molecular weight of 613.14 g/mol, XLogP of 2.58, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-methoxybutyl]guanidine is sourced from PubChem (CID 122428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).