N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

C22H27F3N8O5 — CID 162605237

IUPACN-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4O)C4N=C(N)NC43C2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-14,16-17,34,36H,2-3,7-8H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31)
InChIKeyQTPVXKKCTQRPAC-UHFFFAOYSA-N
MW540.50 g/mol
LogP-1.89
Rot. Bonds5

About N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 162605237) has the molecular formula C22H27F3N8O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID162605237
Molecular FormulaC22H27F3N8O5
Molecular Weight540.50 g/mol
Exact Mass540.21
IUPAC NameN-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4O)C4N=C(N)NC43C2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-14,16-17,34,36H,2-3,7-8H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31)
InChIKeyQTPVXKKCTQRPAC-UHFFFAOYSA-N
XLogP-1.89
TPSA191.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 162605237) is N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4O)C4N=C(N)NC43C2O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is QTPVXKKCTQRPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-14,16-17,34,36H,2-3,7-8H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31).
What are the key properties of N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 540.50 g/mol, XLogP of -1.89, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-diamino-10-hydroxy-4-[(2-hydroxy-5-oxopyrrolidin-1-yl)methyl]-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162605237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).