2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine

C27H31N9O2 — CID 121421076

IUPAC2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCC)nn3c(C)c(C)ccc23)N=C1Nc1c(OCC)nn2c(C)c(C)ccc12
InChIInChI=1S/C27H31N9O2/c1-7-37-26-22(20-11-9-14(3)16(5)35(20)33-26)30-24-18(28)13-19(29)25(32-24)31-23-21-12-10-15(4)17(6)36(21)34-27(23)38-8-2/h9-13,28H,7-8,29H2,1-6H3,(H,30,31,32)/b28-18+
InChIKeyISTZLMXCQQRNLY-MTDXEUNCSA-N
MW513.61 g/mol
LogP4.43
Rot. Bonds6

About 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine

2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine (PubChem CID 121421076) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
PubChem CID121421076
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCC)nn3c(C)c(C)ccc23)N=C1Nc1c(OCC)nn2c(C)c(C)ccc12
InChIInChI=1S/C27H31N9O2/c1-7-37-26-22(20-11-9-14(3)16(5)35(20)33-26)30-24-18(28)13-19(29)25(32-24)31-23-21-12-10-15(4)17(6)36(21)34-27(23)38-8-2/h9-13,28H,7-8,29H2,1-6H3,(H,30,31,32)/b28-18+
InChIKeyISTZLMXCQQRNLY-MTDXEUNCSA-N
XLogP4.43
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The IUPAC name of 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine (CID 121421076) is 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine.
What is the SMILES notation for 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The canonical SMILES for 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCC)nn3c(C)c(C)ccc23)N=C1Nc1c(OCC)nn2c(C)c(C)ccc12.
What is the InChIKey of 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The InChIKey is ISTZLMXCQQRNLY-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-7-37-26-22(20-11-9-14(3)16(5)35(20)33-26)30-24-18(28)13-19(29)25(32-24)31-23-21-12-10-15(4)17(6)36(21)34-27(23)38-8-2/h9-13,28H,7-8,29H2,1-6H3,(H,30,31,32)/b28-18+.
What are the key properties of 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine has a molecular weight of 513.61 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)-6-(2-ethoxy-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine is sourced from PubChem (CID 121421076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).