2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide

C17H18ClF3N6O3 — CID 75274394

IUPAC2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide
SMILESCc1cnc(CN2CC(CC(=O)NO)c3c(Cl)nc(N)nc32)c(C)c1OC(F)(F)F
InChIInChI=1S/C17H18ClF3N6O3/c1-7-4-23-10(8(2)13(7)30-17(19,20)21)6-27-5-9(3-11(28)26-29)12-14(18)24-16(22)25-15(12)27/h4,9,29H,3,5-6H2,1-2H3,(H,26,28)(H2,22,24,25)
InChIKeyZLMQDTBZEYYVDZ-UHFFFAOYSA-N
MW446.82 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide

2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide (PubChem CID 75274394) has the molecular formula C17H18ClF3N6O3 and a molecular weight of 446.82 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide
PubChem CID75274394
Molecular FormulaC17H18ClF3N6O3
Molecular Weight446.82 g/mol
Exact Mass446.11
IUPAC Name2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide
SMILESCc1cnc(CN2CC(CC(=O)NO)c3c(Cl)nc(N)nc32)c(C)c1OC(F)(F)F
InChIInChI=1S/C17H18ClF3N6O3/c1-7-4-23-10(8(2)13(7)30-17(19,20)21)6-27-5-9(3-11(28)26-29)12-14(18)24-16(22)25-15(12)27/h4,9,29H,3,5-6H2,1-2H3,(H,26,28)(H2,22,24,25)
InChIKeyZLMQDTBZEYYVDZ-UHFFFAOYSA-N
XLogP2.62
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide (CID 75274394) is 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide is Cc1cnc(CN2CC(CC(=O)NO)c3c(Cl)nc(N)nc32)c(C)c1OC(F)(F)F.
What is the InChIKey of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide?
The InChIKey is ZLMQDTBZEYYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6O3/c1-7-4-23-10(8(2)13(7)30-17(19,20)21)6-27-5-9(3-11(28)26-29)12-14(18)24-16(22)25-15(12)27/h4,9,29H,3,5-6H2,1-2H3,(H,26,28)(H2,22,24,25).
What are the key properties of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide?
2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide has a molecular weight of 446.82 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxyacetamide is sourced from PubChem (CID 75274394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).