[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone

C22H23F3N6O4 — CID 166476603

IUPAC[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone
SMILESC=C1CC(C(=O)N2Cc3nc(NCCO)nc(NCc4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3C2)C1
InChIInChI=1S/C22H23F3N6O4/c1-12-4-14(5-12)20(33)30-10-17-18(11-30)28-21(26-2-3-32)29-19(17)27-9-13-6-15(22(23,24)25)8-16(7-13)31(34)35/h6-8,14,32H,1-5,9-11H2,(H2,26,27,28,29)
InChIKeyUOJRGUPQJKDKQB-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.23
Rot. Bonds8

About [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone

[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone (PubChem CID 166476603) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone.

Molecular Properties

Compound Name[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone
PubChem CID166476603
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone
SMILESC=C1CC(C(=O)N2Cc3nc(NCCO)nc(NCc4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3C2)C1
InChIInChI=1S/C22H23F3N6O4/c1-12-4-14(5-12)20(33)30-10-17-18(11-30)28-21(26-2-3-32)29-19(17)27-9-13-6-15(22(23,24)25)8-16(7-13)31(34)35/h6-8,14,32H,1-5,9-11H2,(H2,26,27,28,29)
InChIKeyUOJRGUPQJKDKQB-UHFFFAOYSA-N
XLogP3.23
TPSA133.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone?
The IUPAC name of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone (CID 166476603) is [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone.
What is the SMILES notation for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone?
The canonical SMILES for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone is C=C1CC(C(=O)N2Cc3nc(NCCO)nc(NCc4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3C2)C1.
What is the InChIKey of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone?
The InChIKey is UOJRGUPQJKDKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-12-4-14(5-12)20(33)30-10-17-18(11-30)28-21(26-2-3-32)29-19(17)27-9-13-6-15(22(23,24)25)8-16(7-13)31(34)35/h6-8,14,32H,1-5,9-11H2,(H2,26,27,28,29).
What are the key properties of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone?
[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone has a molecular weight of 492.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylidenecyclobutyl)methanone is sourced from PubChem (CID 166476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).