5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C21H26ClN9O2 — CID 130461137

About 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461137) has the molecular formula C21H26ClN9O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461137
• Molecular Formula: C21H26ClN9O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.19
• IUPAC Name: 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: CNc1nc(N)c(Cl)nc1C(=O)NC1=NCC2(CCN(C(=O)CCc3cccnc3)CC2)N1
• InChI: InChI=1S/C21H26ClN9O2/c1-24-18-15(27-16(22)17(23)28-18)19(33)29-20-26-12-21(30-20)6-9-31(10-7-21)14(32)5-4-13-3-2-8-25-11-13/h2-3,8,11H,4-7,9-10,12H2,1H3,(H3,23,24,28)(H2,26,29,30,33)
• InChIKey: VVXLUSLTLVZUCX-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 150.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461137) is 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CNc1nc(N)c(Cl)nc1C(=O)NC1=NCC2(CCN(C(=O)CCc3cccnc3)CC2)N1.

What is the InChIKey of 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is VVXLUSLTLVZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9O2/c1-24-18-15(27-16(22)17(23)28-18)19(33)29-20-26-12-21(30-20)6-9-31(10-7-21)14(32)5-4-13-3-2-8-25-11-13/h2-3,8,11H,4-7,9-10,12H2,1H3,(H3,23,24,28)(H2,26,29,30,33).

What are the key properties of 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-3-(methylamino)-N-[8-(3-pyridin-3-ylpropanoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).