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

C17H25FN8O3 — CID 90212023

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1=O
InChIInChI=1S/C17H25FN8O3/c1-25-4-5-26(9-13(25)27)12-2-3-20-8-11(12)23-17(28)14(15(19)24-29)16-21-6-10(18)7-22-16/h2-3,8,10,14-16,21-22H,4-7,9,19H2,1H3,(H,23,28)
InChIKeyPQUHUVXNIOHIEO-UHFFFAOYSA-N
MW408.44 g/mol
LogP-1.18
Rot. Bonds6

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

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90212023) has the molecular formula C17H25FN8O3 and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90212023
Molecular FormulaC17H25FN8O3
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1=O
InChIInChI=1S/C17H25FN8O3/c1-25-4-5-26(9-13(25)27)12-2-3-20-8-11(12)23-17(28)14(15(19)24-29)16-21-6-10(18)7-22-16/h2-3,8,10,14-16,21-22H,4-7,9,19H2,1H3,(H,23,28)
InChIKeyPQUHUVXNIOHIEO-UHFFFAOYSA-N
XLogP-1.18
TPSA145.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (CID 90212023) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is CN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1=O.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is PQUHUVXNIOHIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN8O3/c1-25-4-5-26(9-13(25)27)12-2-3-20-8-11(12)23-17(28)14(15(19)24-29)16-21-6-10(18)7-22-16/h2-3,8,10,14-16,21-22H,4-7,9,19H2,1H3,(H,23,28).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 408.44 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90212023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).