2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol

C23H30N10O — CID 142746600

IUPAC2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCC(C)Nc1ccc2nnc(-c3cc(-c4cnn(C5CCN(CCO)CC5)c4)cnc3N)n2n1
InChIInChI=1S/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)
InChIKeyMDEITYPNYDGDSZ-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.08
Rot. Bonds7

About 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol

2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol (PubChem CID 142746600) has the molecular formula C23H30N10O and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
PubChem CID142746600
Molecular FormulaC23H30N10O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCC(C)Nc1ccc2nnc(-c3cc(-c4cnn(C5CCN(CCO)CC5)c4)cnc3N)n2n1
InChIInChI=1S/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30)
InChIKeyMDEITYPNYDGDSZ-UHFFFAOYSA-N
XLogP2.08
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol (CID 142746600) is 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol is CC(C)Nc1ccc2nnc(-c3cc(-c4cnn(C5CCN(CCO)CC5)c4)cnc3N)n2n1.
What is the InChIKey of 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The InChIKey is MDEITYPNYDGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O/c1-15(2)27-20-3-4-21-28-29-23(33(21)30-20)19-11-16(12-25-22(19)24)17-13-26-32(14-17)18-5-7-31(8-6-18)9-10-34/h3-4,11-15,18,34H,5-10H2,1-2H3,(H2,24,25)(H,27,30).
What are the key properties of 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol?
2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol has a molecular weight of 462.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 142746600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).