4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C15H16ClN5O2 — CID 11325088

IUPAC4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(Cn2ccc3c(Cl)nc(N)nc32)c[n+]([O-])c1C
InChIInChI=1S/C15H16ClN5O2/c1-8-10(7-21(22)9(2)12(8)23-3)6-20-5-4-11-13(16)18-15(17)19-14(11)20/h4-5,7H,6H2,1-3H3,(H2,17,18,19)
InChIKeyGPQIQDNOVSEVTH-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.97
Rot. Bonds3

About 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11325088) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11325088
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(Cn2ccc3c(Cl)nc(N)nc32)c[n+]([O-])c1C
InChIInChI=1S/C15H16ClN5O2/c1-8-10(7-21(22)9(2)12(8)23-3)6-20-5-4-11-13(16)18-15(17)19-14(11)20/h4-5,7H,6H2,1-3H3,(H2,17,18,19)
InChIKeyGPQIQDNOVSEVTH-UHFFFAOYSA-N
XLogP1.97
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 11234878
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 87577110
7-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-propylpyrrolo[2,3-d]pyrimidin-2-amine
CID 89371688
6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 16736528
7-[(4-amino-5-methoxy-6-methyl-3-pyridinyl)methyl]-4-bromopyrrolo[2,3-d]pyrimidin-2-amine
CID 143021125
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine
CID 143429732
6-chloro-9-[(3,5-dimethoxy-2,4-dimethylphenyl)methyl]purin-2-amine;ethane
CID 143429731
5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium
CID 91016382
4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 58762824
4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 58742196
4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 87090343
4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 89359958

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 11325088) is 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)c(Cn2ccc3c(Cl)nc(N)nc32)c[n+]([O-])c1C.
What is the InChIKey of 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is GPQIQDNOVSEVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-8-10(7-21(22)9(2)12(8)23-3)6-20-5-4-11-13(16)18-15(17)19-14(11)20/h4-5,7H,6H2,1-3H3,(H2,17,18,19).
What are the key properties of 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 333.78 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11325088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).