2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine

C29H35N9O2 — CID 121421071

IUPAC2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3c(C)c(C)ccc23)N=C1Nc1c(OC(C)C)nn2c(C)c(C)ccc12
InChIInChI=1S/C29H35N9O2/c1-14(2)39-28-24(22-11-9-16(5)18(7)37(22)35-28)32-26-20(30)13-21(31)27(34-26)33-25-23-12-10-17(6)19(8)38(23)36-29(25)40-15(3)4/h9-15,30H,31H2,1-8H3,(H,32,33,34)/b30-20+
InChIKeyQCAVRKLMSWMQOJ-TWKHWXDSSA-N
MW541.66 g/mol
LogP5.21
Rot. Bonds6

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

2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine (PubChem CID 121421071) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
PubChem CID121421071
Molecular FormulaC29H35N9O2
Molecular Weight541.66 g/mol
Exact Mass541.29
IUPAC Name2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3c(C)c(C)ccc23)N=C1Nc1c(OC(C)C)nn2c(C)c(C)ccc12
InChIInChI=1S/C29H35N9O2/c1-14(2)39-28-24(22-11-9-16(5)18(7)37(22)35-28)32-26-20(30)13-21(31)27(34-26)33-25-23-12-10-17(6)19(8)38(23)36-29(25)40-15(3)4/h9-15,30H,31H2,1-8H3,(H,32,33,34)/b30-20+
InChIKeyQCAVRKLMSWMQOJ-TWKHWXDSSA-N
XLogP5.21
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The IUPAC name of 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine (CID 121421071) is 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine.
What is the SMILES notation for 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The canonical SMILES for 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OC(C)C)nn3c(C)c(C)ccc23)N=C1Nc1c(OC(C)C)nn2c(C)c(C)ccc12.
What is the InChIKey of 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
The InChIKey is QCAVRKLMSWMQOJ-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-14(2)39-28-24(22-11-9-16(5)18(7)37(22)35-28)32-26-20(30)13-21(31)27(34-26)33-25-23-12-10-17(6)19(8)38(23)36-29(25)40-15(3)4/h9-15,30H,31H2,1-8H3,(H,32,33,34)/b30-20+.
What are the key properties of 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine?
2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine has a molecular weight of 541.66 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-6-(6,7-dimethyl-2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino-3-iminopyridine-2,5-diamine is sourced from PubChem (CID 121421071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).