N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

C22H25F3N8O6 — CID 130335018

IUPACN-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t12?,13?,16-,20-/m0/s1
InChIKeyBXGIWSHGDUZPEZ-JOZCHSCSSA-N
MW554.49 g/mol
LogP-2.36
Rot. Bonds5

About N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 130335018) has the molecular formula C22H25F3N8O6 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID130335018
Molecular FormulaC22H25F3N8O6
Molecular Weight554.49 g/mol
Exact Mass554.18
IUPAC NameN-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t12?,13?,16-,20-/m0/s1
InChIKeyBXGIWSHGDUZPEZ-JOZCHSCSSA-N
XLogP-2.36
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 130335018) is N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2CN3C(N)=NC(CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is BXGIWSHGDUZPEZ-JOZCHSCSSA-N. The full InChI is InChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t12?,13?,16-,20-/m0/s1.
What are the key properties of N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 554.49 g/mol, XLogP of -2.36, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130335018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).