7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

C25H22N10O2 — CID 88580057

IUPAC7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESNc1c(C=O)c(C2CCN(C(=O)c3ncn[nH]3)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12
InChIInChI=1S/C25H22N10O2/c26-22-18(13-36)21(15-6-9-34(10-7-15)25(37)23-29-14-30-33-23)32-24-17(12-31-35(22)24)16-4-5-20(28-11-16)19-3-1-2-8-27-19/h1-5,8,11-15H,6-7,9-10,26H2,(H,29,30,33)
InChIKeyIMTGIHORPGONHA-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.39
Rot. Bonds5

About 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580057) has the molecular formula C25H22N10O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
PubChem CID88580057
Molecular FormulaC25H22N10O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESNc1c(C=O)c(C2CCN(C(=O)c3ncn[nH]3)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12
InChIInChI=1S/C25H22N10O2/c26-22-18(13-36)21(15-6-9-34(10-7-15)25(37)23-29-14-30-33-23)32-24-17(12-31-35(22)24)16-4-5-20(28-11-16)19-3-1-2-8-27-19/h1-5,8,11-15H,6-7,9-10,26H2,(H,29,30,33)
InChIKeyIMTGIHORPGONHA-UHFFFAOYSA-N
XLogP2.39
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580057) is 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is Nc1c(C=O)c(C2CCN(C(=O)c3ncn[nH]3)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12.
What is the InChIKey of 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is IMTGIHORPGONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N10O2/c26-22-18(13-36)21(15-6-9-34(10-7-15)25(37)23-29-14-30-33-23)32-24-17(12-31-35(22)24)16-4-5-20(28-11-16)19-3-1-2-8-27-19/h1-5,8,11-15H,6-7,9-10,26H2,(H,29,30,33).
What are the key properties of 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 494.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(6-pyridin-2-yl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).