2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine

C27H36Cl2N6O2 — CID 145269397

About 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine

2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine (PubChem CID 145269397) has the molecular formula C27H36Cl2N6O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine.

Molecular Properties

• Compound Name: 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine
• PubChem CID: 145269397
• Molecular Formula: C27H36Cl2N6O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine
• SMILES: CN.Clc1ccc(COC2CCCC2)cc1Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C=O
• InChI: InChI=1S/C14H17N5O.C12H14Cl2O.CH5N/c15-14-11(9-20)5-10(6-17-14)12-7-18-19(8-12)13-1-3-16-4-2-13;13-11-6-5-9(7-12(11)14)8-15-10-3-1-2-4-10;1-2/h5-9,13,16H,1-4H2,(H2,15,17);5-7,10H,1-4,8H2;2H2,1H3
• InChIKey: GXMTUTWNRFAHJW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine?

The IUPAC name of 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine (CID 145269397) is 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine.

What is the SMILES notation for 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine?

The canonical SMILES for 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine is CN.Clc1ccc(COC2CCCC2)cc1Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1C=O.

What is the InChIKey of 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine?

The InChIKey is GXMTUTWNRFAHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O.C12H14Cl2O.CH5N/c15-14-11(9-20)5-10(6-17-14)12-7-18-19(8-12)13-1-3-16-4-2-13;13-11-6-5-9(7-12(11)14)8-15-10-3-1-2-4-10;1-2/h5-9,13,16H,1-4H2,(H2,15,17);5-7,10H,1-4,8H2;2H2,1H3.

What are the key properties of 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine?

2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine has a molecular weight of 547.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine is sourced from PubChem (CID 145269397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).