3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

C27H31N9O2 — CID 121421020

IUPAC3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)(C)C)nn3ccccc23)N=C1Nc1c(OC(C)(C)C)nn2ccccc12
InChIInChI=1S/C27H31N9O2/c1-26(2,3)37-24-20(18-11-7-9-13-35(18)33-24)30-22-16(28)15-17(29)23(32-22)31-21-19-12-8-10-14-36(19)34-25(21)38-27(4,5)6/h7-15,28H,29H2,1-6H3,(H,30,31,32)/b28-16+
InChIKeyNGHRQZSRHXXNKT-LQKURTRISA-N
MW513.61 g/mol
LogP4.75
Rot. Bonds4

About 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (PubChem CID 121421020) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.

Molecular Properties

Compound Name3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
PubChem CID121421020
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)(C)C)nn3ccccc23)N=C1Nc1c(OC(C)(C)C)nn2ccccc12
InChIInChI=1S/C27H31N9O2/c1-26(2,3)37-24-20(18-11-7-9-13-35(18)33-24)30-22-16(28)15-17(29)23(32-22)31-21-19-12-8-10-14-36(19)34-25(21)38-27(4,5)6/h7-15,28H,29H2,1-6H3,(H,30,31,32)/b28-16+
InChIKeyNGHRQZSRHXXNKT-LQKURTRISA-N
XLogP4.75
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.75
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 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The IUPAC name of 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (CID 121421020) is 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.
What is the SMILES notation for 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The canonical SMILES for 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OC(C)(C)C)nn3ccccc23)N=C1Nc1c(OC(C)(C)C)nn2ccccc12.
What is the InChIKey of 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The InChIKey is NGHRQZSRHXXNKT-LQKURTRISA-N. The full InChI is InChI=1S/C27H31N9O2/c1-26(2,3)37-24-20(18-11-7-9-13-35(18)33-24)30-22-16(28)15-17(29)23(32-22)31-21-19-12-8-10-14-36(19)34-25(21)38-27(4,5)6/h7-15,28H,29H2,1-6H3,(H,30,31,32)/b28-16+.
What are the key properties of 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine has a molecular weight of 513.61 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-N-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is sourced from PubChem (CID 121421020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).