[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid

C21H24ClF3N8O3 — CID 66658527

IUPAC[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C21H24ClF3N8O3/c1-20(2,3)13(29-19(34)35)15-26-8-11(9-27-15)14-30-16(32-4-6-36-7-5-32)12-17(31-14)33(18(22)28-12)10-21(23,24)25/h8-9,13,29H,4-7,10H2,1-3H3,(H,34,35)
InChIKeyLSIPXDDJTOZUFK-UHFFFAOYSA-N
MW528.92 g/mol
LogP3.69
Rot. Bonds5

About [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid

[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66658527) has the molecular formula C21H24ClF3N8O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66658527
Molecular FormulaC21H24ClF3N8O3
Molecular Weight528.92 g/mol
Exact Mass528.16
IUPAC Name[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C21H24ClF3N8O3/c1-20(2,3)13(29-19(34)35)15-26-8-11(9-27-15)14-30-16(32-4-6-36-7-5-32)12-17(31-14)33(18(22)28-12)10-21(23,24)25/h8-9,13,29H,4-7,10H2,1-3H3,(H,34,35)
InChIKeyLSIPXDDJTOZUFK-UHFFFAOYSA-N
XLogP3.69
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid (CID 66658527) is [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is LSIPXDDJTOZUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N8O3/c1-20(2,3)13(29-19(34)35)15-26-8-11(9-27-15)14-30-16(32-4-6-36-7-5-32)12-17(31-14)33(18(22)28-12)10-21(23,24)25/h8-9,13,29H,4-7,10H2,1-3H3,(H,34,35).
What are the key properties of [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 528.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66658527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).