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

C17H19Cl2N5O — CID 16667051

IUPAC4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c[n+]([O-])c(Cn2cc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C17H19Cl2N5O/c1-8(2)11-6-23(16-13(11)15(19)21-17(20)22-16)7-12-10(4)14(18)9(3)5-24(12)25/h5-6,8H,7H2,1-4H3,(H2,20,21,22)
InChIKeyBEODOKLZFCXBCQ-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.74
Rot. Bonds3

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

4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 16667051) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID16667051
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC Name4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c[n+]([O-])c(Cn2cc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C17H19Cl2N5O/c1-8(2)11-6-23(16-13(11)15(19)21-17(20)22-16)7-12-10(4)14(18)9(3)5-24(12)25/h5-6,8H,7H2,1-4H3,(H2,20,21,22)
InChIKeyBEODOKLZFCXBCQ-UHFFFAOYSA-N
XLogP3.74
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.74
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 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 16667051) is 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1c[n+]([O-])c(Cn2cc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Cl.
What is the InChIKey of 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BEODOKLZFCXBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O/c1-8(2)11-6-23(16-13(11)15(19)21-17(20)22-16)7-12-10(4)14(18)9(3)5-24(12)25/h5-6,8H,7H2,1-4H3,(H2,20,21,22).
What are the key properties of 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 380.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 16667051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).