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

C21H32ClFN8O3 — CID 129133891

IUPAC3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(Cl)c1N1CCN(C2CCOC2)CC1)C(N)N=O
InChIInChI=1S/C21H32ClFN8O3/c1-29-11-13(23)8-26-20(29)17(19(24)28-33)21(32)27-16-10-25-9-15(22)18(16)31-5-3-30(4-6-31)14-2-7-34-12-14/h9-10,13-14,17,19-20,26H,2-8,11-12,24H2,1H3,(H,27,32)
InChIKeyPEUCQOZDRKMYJC-UHFFFAOYSA-N
MW498.99 g/mol
LogP0.45
Rot. Bonds7

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

3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129133891) has the molecular formula C21H32ClFN8O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)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-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID129133891
Molecular FormulaC21H32ClFN8O3
Molecular Weight498.99 g/mol
Exact Mass498.23
IUPAC Name3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cncc(Cl)c1N1CCN(C2CCOC2)CC1)C(N)N=O
InChIInChI=1S/C21H32ClFN8O3/c1-29-11-13(23)8-26-20(29)17(19(24)28-33)21(32)27-16-10-25-9-15(22)18(16)31-5-3-30(4-6-31)14-2-7-34-12-14/h9-10,13-14,17,19-20,26H,2-8,11-12,24H2,1H3,(H,27,32)
InChIKeyPEUCQOZDRKMYJC-UHFFFAOYSA-N
XLogP0.45
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)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-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129133891) is 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)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-[4-(oxolan-3-yl)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-[4-(oxolan-3-yl)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)c1N1CCN(C2CCOC2)CC1)C(N)N=O.
What is the InChIKey of 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is PEUCQOZDRKMYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClFN8O3/c1-29-11-13(23)8-26-20(29)17(19(24)28-33)21(32)27-16-10-25-9-15(22)18(16)31-5-3-30(4-6-31)14-2-7-34-12-14/h9-10,13-14,17,19-20,26H,2-8,11-12,24H2,1H3,(H,27,32).
What are the key properties of 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 498.99 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-chloro-4-[4-(oxolan-3-yl)piperazin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129133891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).