[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid

C31H33ClFN7O3 — CID 123920707

IUPAC[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1nc(-c2ccc(F)c(Cl)c2)c2c(n1)nc(N1CCOCC1C=C1C=CC=CC1)n2CC1CCCCC1
InChIInChI=1S/C31H33ClFN7O3/c32-23-16-21(11-12-24(23)33)25-26-28(37-29(35-25)27(34)36-31(41)42)38-30(40(26)17-20-9-5-2-6-10-20)39-13-14-43-18-22(39)15-19-7-3-1-4-8-19/h1,3-4,7,11-12,15-16,20,22H,2,5-6,8-10,13-14,17-18H2,(H2,34,36)(H,41,42)
InChIKeyODPMGBAXLJQOQU-UHFFFAOYSA-N
MW606.10 g/mol
LogP5.90
Rot. Bonds6

About [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid

[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123920707) has the molecular formula C31H33ClFN7O3 and a molecular weight of 606.10 g/mol. Its IUPAC name is [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid
PubChem CID123920707
Molecular FormulaC31H33ClFN7O3
Molecular Weight606.10 g/mol
Exact Mass605.23
IUPAC Name[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)c1nc(-c2ccc(F)c(Cl)c2)c2c(n1)nc(N1CCOCC1C=C1C=CC=CC1)n2CC1CCCCC1
InChIInChI=1S/C31H33ClFN7O3/c32-23-16-21(11-12-24(23)33)25-26-28(37-29(35-25)27(34)36-31(41)42)38-30(40(26)17-20-9-5-2-6-10-20)39-13-14-43-18-22(39)15-19-7-3-1-4-8-19/h1,3-4,7,11-12,15-16,20,22H,2,5-6,8-10,13-14,17-18H2,(H2,34,36)(H,41,42)
InChIKeyODPMGBAXLJQOQU-UHFFFAOYSA-N
XLogP5.90
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.90
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-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid (CID 123920707) is [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid is NC(=NC(=O)O)c1nc(-c2ccc(F)c(Cl)c2)c2c(n1)nc(N1CCOCC1C=C1C=CC=CC1)n2CC1CCCCC1.
What is the InChIKey of [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is ODPMGBAXLJQOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O3/c32-23-16-21(11-12-24(23)33)25-26-28(37-29(35-25)27(34)36-31(41)42)38-30(40(26)17-20-9-5-2-6-10-20)39-13-14-43-18-22(39)15-19-7-3-1-4-8-19/h1,3-4,7,11-12,15-16,20,22H,2,5-6,8-10,13-14,17-18H2,(H2,34,36)(H,41,42).
What are the key properties of [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 606.10 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(3-chloro-4-fluorophenyl)-8-[3-(cyclohexa-2,4-dien-1-ylidenemethyl)morpholin-4-yl]-7-(cyclohexylmethyl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123920707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).