3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide

C20H33ClN8O2 — CID 90382353

IUPAC3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCC(C)(C)N1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1
InChIInChI=1S/C20H33ClN8O2/c1-20(2,3)29-8-6-28(7-9-29)15-4-5-23-12-14(15)26-19(30)16(17(22)27-31)18-24-10-13(21)11-25-18/h4-5,12-13,16-18,24-25H,6-11,22H2,1-3H3,(H,26,30)
InChIKeyCUALYBHWENYONP-UHFFFAOYSA-N
MW452.99 g/mol
LogP0.73
Rot. Bonds6

About 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90382353) has the molecular formula C20H33ClN8O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90382353
Molecular FormulaC20H33ClN8O2
Molecular Weight452.99 g/mol
Exact Mass452.24
IUPAC Name3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCC(C)(C)N1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1
InChIInChI=1S/C20H33ClN8O2/c1-20(2,3)29-8-6-28(7-9-29)15-4-5-23-12-14(15)26-19(30)16(17(22)27-31)18-24-10-13(21)11-25-18/h4-5,12-13,16-18,24-25H,6-11,22H2,1-3H3,(H,26,30)
InChIKeyCUALYBHWENYONP-UHFFFAOYSA-N
XLogP0.73
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 90382419
3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide
CID 90212081
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-3-nitrosopropanamide
CID 90382505
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 90382537
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-(4-morpholin-4-yl-3-pyridinyl)-3-nitrosopropanamide
CID 129134551
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 90382421
4-(4-tert-butylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81233072
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide
CID 90212033
3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
CID 90212076
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide
CID 129132806
3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide
CID 90212049
N-[[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 81247052

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90382353) is 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide is CC(C)(C)N1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1.
What is the InChIKey of 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is CUALYBHWENYONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN8O2/c1-20(2,3)29-8-6-28(7-9-29)15-4-5-23-12-14(15)26-19(30)16(17(22)27-31)18-24-10-13(21)11-25-18/h4-5,12-13,16-18,24-25H,6-11,22H2,1-3H3,(H,26,30).
What are the key properties of 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 452.99 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).