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

C32H31ClFN7O3 — CID 123726426

IUPAC[amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(Cl)ccc4F)c32)CC1
InChIInChI=1S/C32H31ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(23-16-22(33)12-13-24(23)34)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-14-15-44-18-25(40)21-6-4-3-5-7-21/h1,3-7,12-13,16,19-20,25H,8-11,14-15,17-18H2,(H2,35,37)(H,42,43)
InChIKeyMHVYZISBVDVBBH-UHFFFAOYSA-N
MW616.10 g/mol
LogP5.69
Rot. Bonds6

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

[amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123726426) has the molecular formula C32H31ClFN7O3 and a molecular weight of 616.10 g/mol. Its IUPAC name is [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123726426
Molecular FormulaC32H31ClFN7O3
Molecular Weight616.10 g/mol
Exact Mass615.22
IUPAC Name[amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(Cl)ccc4F)c32)CC1
InChIInChI=1S/C32H31ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(23-16-22(33)12-13-24(23)34)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-14-15-44-18-25(40)21-6-4-3-5-7-21/h1,3-7,12-13,16,19-20,25H,8-11,14-15,17-18H2,(H2,35,37)(H,42,43)
InChIKeyMHVYZISBVDVBBH-UHFFFAOYSA-N
XLogP5.69
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.10
LogP ≤ 55.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid (CID 123726426) is [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(-c4cc(Cl)ccc4F)c32)CC1.
What is the InChIKey of [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is MHVYZISBVDVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN7O3/c1-2-19-8-10-20(11-9-19)17-41-27-26(23-16-22(33)12-13-24(23)34)36-30(28(35)37-32(42)43)38-29(27)39-31(41)40-14-15-44-18-25(40)21-6-4-3-5-7-21/h1,3-7,12-13,16,19-20,25H,8-11,14-15,17-18H2,(H2,35,37)(H,42,43).
What are the key properties of [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 616.10 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(5-chloro-2-fluorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123726426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).