3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride

C25H28ClN9O2 — CID 121418970

IUPAC3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride
SMILESCl.[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3ccccc23)N=C1Nc1c(OC(C)C)nn2ccccc12
InChIInChI=1S/C25H27N9O2.ClH/c1-14(2)35-24-20(18-9-5-7-11-33(18)31-24)28-22-16(26)13-17(27)23(30-22)29-21-19-10-6-8-12-34(19)32-25(21)36-15(3)4;/h5-15,26H,27H2,1-4H3,(H,28,29,30);1H/b26-16+;
InChIKeyRRNKRMPRIGTGSF-SAVLHYOGSA-N
MW522.01 g/mol
LogP4.39
Rot. Bonds6

About 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride

3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride (PubChem CID 121418970) has the molecular formula C25H28ClN9O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride
PubChem CID121418970
Molecular FormulaC25H28ClN9O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride
SMILESCl.[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3ccccc23)N=C1Nc1c(OC(C)C)nn2ccccc12
InChIInChI=1S/C25H27N9O2.ClH/c1-14(2)35-24-20(18-9-5-7-11-33(18)31-24)28-22-16(26)13-17(27)23(30-22)29-21-19-10-6-8-12-34(19)32-25(21)36-15(3)4;/h5-15,26H,27H2,1-4H3,(H,28,29,30);1H/b26-16+;
InChIKeyRRNKRMPRIGTGSF-SAVLHYOGSA-N
XLogP4.39
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.39
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-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride?
The IUPAC name of 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride (CID 121418970) is 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride.
What is the SMILES notation for 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride?
The canonical SMILES for 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride is Cl.[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3ccccc23)N=C1Nc1c(OC(C)C)nn2ccccc12.
What is the InChIKey of 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride?
The InChIKey is RRNKRMPRIGTGSF-SAVLHYOGSA-N. The full InChI is InChI=1S/C25H27N9O2.ClH/c1-14(2)35-24-20(18-9-5-7-11-33(18)31-24)28-22-16(26)13-17(27)23(30-22)29-21-19-10-6-8-12-34(19)32-25(21)36-15(3)4;/h5-15,26H,27H2,1-4H3,(H,28,29,30);1H/b26-16+;.
What are the key properties of 3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride?
3-imino-2-N-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride has a molecular weight of 522.01 g/mol, XLogP of 4.39, 6 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-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)iminopyridine-2,5-diamine;hydrochloride is sourced from PubChem (CID 121418970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).