[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid

C32H35ClFN7O3 — CID 123536366

IUPAC[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESCCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(F)cc(Cl)c4)c32)CC1
InChIInChI=1S/C32H35ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(22-14-23(33)16-24(34)15-22)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-12-13-44-18-25(40)21-6-4-3-5-7-21/h3-7,14-16,19-20,25H,2,8-13,17-18H2,1H3,(H2,35,37)(H,42,43)
InChIKeyLQONIEWUKRJAAM-UHFFFAOYSA-N
MW620.13 g/mol
LogP6.46
Rot. Bonds7

About [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid

[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123536366) has the molecular formula C32H35ClFN7O3 and a molecular weight of 620.13 g/mol. Its IUPAC name is [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123536366
Molecular FormulaC32H35ClFN7O3
Molecular Weight620.13 g/mol
Exact Mass619.25
IUPAC Name[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESCCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(F)cc(Cl)c4)c32)CC1
InChIInChI=1S/C32H35ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(22-14-23(33)16-24(34)15-22)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-12-13-44-18-25(40)21-6-4-3-5-7-21/h3-7,14-16,19-20,25H,2,8-13,17-18H2,1H3,(H2,35,37)(H,42,43)
InChIKeyLQONIEWUKRJAAM-UHFFFAOYSA-N
XLogP6.46
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (CID 123536366) is [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is CCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(F)cc(Cl)c4)c32)CC1.
What is the InChIKey of [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is LQONIEWUKRJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(22-14-23(33)16-24(34)15-22)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-12-13-44-18-25(40)21-6-4-3-5-7-21/h3-7,14-16,19-20,25H,2,8-13,17-18H2,1H3,(H2,35,37)(H,42,43).
What are the key properties of [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 620.13 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(3-chloro-5-fluorophenyl)-7-[(4-ethylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123536366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).