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

C21H21N5O — CID 10784697

IUPAC5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cc[n+]([O-])cc3)nc(N)c12
InChIInChI=1S/C21H21N5O/c1-13-14(2)26(15(3)16-7-5-4-6-8-16)21-18(13)19(22)23-20(24-21)17-9-11-25(27)12-10-17/h4-12,15H,1-3H3,(H2,22,23,24)/t15-/m1/s1
InChIKeyCMOMGRVEJGETFO-OAHLLOKOSA-N
MW359.43 g/mol
LogP3.54
Rot. Bonds3

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

5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10784697) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10784697
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cc[n+]([O-])cc3)nc(N)c12
InChIInChI=1S/C21H21N5O/c1-13-14(2)26(15(3)16-7-5-4-6-8-16)21-18(13)19(22)23-20(24-21)17-9-11-25(27)12-10-17/h4-12,15H,1-3H3,(H2,22,23,24)/t15-/m1/s1
InChIKeyCMOMGRVEJGETFO-OAHLLOKOSA-N
XLogP3.54
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 10784697) is 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cc[n+]([O-])cc3)nc(N)c12.
What is the InChIKey of 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CMOMGRVEJGETFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N5O/c1-13-14(2)26(15(3)16-7-5-4-6-8-16)21-18(13)19(22)23-20(24-21)17-9-11-25(27)12-10-17/h4-12,15H,1-3H3,(H2,22,23,24)/t15-/m1/s1.
What are the key properties of 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(1-oxidopyridin-1-ium-4-yl)-7-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10784697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).