3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C17H26ClFN8O2 — CID 90212145

IUPAC3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(Cl)c1N1CCNCC1)C(N)N=O
InChIInChI=1S/C17H26ClFN8O2/c1-26-9-10(19)6-23-16(26)13(15(20)25-29)17(28)24-12-8-22-7-11(18)14(12)27-4-2-21-3-5-27/h7-8,10,13,15-16,21,23H,2-6,9,20H2,1H3,(H,24,28)
InChIKeyRZYQAQFQOQEPLU-UHFFFAOYSA-N
MW428.90 g/mol
LogP-0.05
Rot. Bonds6

About 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90212145) has the molecular formula C17H26ClFN8O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90212145
Molecular FormulaC17H26ClFN8O2
Molecular Weight428.90 g/mol
Exact Mass428.19
IUPAC Name3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(Cl)c1N1CCNCC1)C(N)N=O
InChIInChI=1S/C17H26ClFN8O2/c1-26-9-10(19)6-23-16(26)13(15(20)25-29)17(28)24-12-8-22-7-11(18)14(12)27-4-2-21-3-5-27/h7-8,10,13,15-16,21,23H,2-6,9,20H2,1H3,(H,24,28)
InChIKeyRZYQAQFQOQEPLU-UHFFFAOYSA-N
XLogP-0.05
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90212145) is 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(Cl)c1N1CCNCC1)C(N)N=O.
What is the InChIKey of 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is RZYQAQFQOQEPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN8O2/c1-26-9-10(19)6-23-16(26)13(15(20)25-29)17(28)24-12-8-22-7-11(18)14(12)27-4-2-21-3-5-27/h7-8,10,13,15-16,21,23H,2-6,9,20H2,1H3,(H,24,28).
What are the key properties of 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 428.90 g/mol, XLogP of -0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-chloro-4-piperazin-1-yl-3-pyridinyl)-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90212145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).