3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide

C25H35ClN10O4 — CID 143284062

IUPAC3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(=O)NCC(C)N=O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H35ClN10O4/c1-3-15-13-35(22-24(38)31-19(21(28)32-22)23(37)29-12-14(2)33-40)10-11-36(15)16-6-8-34(9-7-16)25(39)17-4-5-18(26)30-20(17)27/h4-5,14-16H,3,6-13H2,1-2H3,(H2,27,30)(H2,28,32)(H,29,37)(H,31,38)
InChIKeyWLGNQBGZPBSYQG-UHFFFAOYSA-N
MW575.07 g/mol
LogP1.07
Rot. Bonds8

About 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide

3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide (PubChem CID 143284062) has the molecular formula C25H35ClN10O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide
PubChem CID143284062
Molecular FormulaC25H35ClN10O4
Molecular Weight575.07 g/mol
Exact Mass574.25
IUPAC Name3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(=O)NCC(C)N=O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C25H35ClN10O4/c1-3-15-13-35(22-24(38)31-19(21(28)32-22)23(37)29-12-14(2)33-40)10-11-36(15)16-6-8-34(9-7-16)25(39)17-4-5-18(26)30-20(17)27/h4-5,14-16H,3,6-13H2,1-2H3,(H2,27,30)(H2,28,32)(H,29,37)(H,31,38)
InChIKeyWLGNQBGZPBSYQG-UHFFFAOYSA-N
XLogP1.07
TPSA196.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide (CID 143284062) is 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide is CCC1CN(c2nc(N)c(C(=O)NCC(C)N=O)[nH]c2=O)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide?
The InChIKey is WLGNQBGZPBSYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN10O4/c1-3-15-13-35(22-24(38)31-19(21(28)32-22)23(37)29-12-14(2)33-40)10-11-36(15)16-6-8-34(9-7-16)25(39)17-4-5-18(26)30-20(17)27/h4-5,14-16H,3,6-13H2,1-2H3,(H2,27,30)(H2,28,32)(H,29,37)(H,31,38).
What are the key properties of 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide?
3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide has a molecular weight of 575.07 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-nitrosopropyl)-6-oxo-1H-pyrazine-2-carboxamide is sourced from PubChem (CID 143284062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).