3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide

C26H34FN9O4 — CID 90382434

IUPAC3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1-c1ccc(C(=O)N2CCN(C3COC3)CC2)nc1)C(N)N=O
InChIInChI=1S/C26H34FN9O4/c1-34-13-17(27)11-31-24(34)22(23(28)33-39)25(37)32-21-12-29-5-4-19(21)16-2-3-20(30-10-16)26(38)36-8-6-35(7-9-36)18-14-40-15-18/h2-5,10,12,17-18,22-24,31H,6-9,11,13-15,28H2,1H3,(H,32,37)
InChIKeyJAGKYAXEZATRRI-UHFFFAOYSA-N
MW555.62 g/mol
LogP0.11
Rot. Bonds8

About 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide (PubChem CID 90382434) has the molecular formula C26H34FN9O4 and a molecular weight of 555.62 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide
PubChem CID90382434
Molecular FormulaC26H34FN9O4
Molecular Weight555.62 g/mol
Exact Mass555.27
IUPAC Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1-c1ccc(C(=O)N2CCN(C3COC3)CC2)nc1)C(N)N=O
InChIInChI=1S/C26H34FN9O4/c1-34-13-17(27)11-31-24(34)22(23(28)33-39)25(37)32-21-12-29-5-4-19(21)16-2-3-20(30-10-16)26(38)36-8-6-35(7-9-36)18-14-40-15-18/h2-5,10,12,17-18,22-24,31H,6-9,11,13-15,28H2,1H3,(H,32,37)
InChIKeyJAGKYAXEZATRRI-UHFFFAOYSA-N
XLogP0.11
TPSA158.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide (CID 90382434) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide is CN1CC(F)CNC1C(C(=O)Nc1cnccc1-c1ccc(C(=O)N2CCN(C3COC3)CC2)nc1)C(N)N=O.
What is the InChIKey of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide?
The InChIKey is JAGKYAXEZATRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN9O4/c1-34-13-17(27)11-31-24(34)22(23(28)33-39)25(37)32-21-12-29-5-4-19(21)16-2-3-20(30-10-16)26(38)36-8-6-35(7-9-36)18-14-40-15-18/h2-5,10,12,17-18,22-24,31H,6-9,11,13-15,28H2,1H3,(H,32,37).
What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide?
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide has a molecular weight of 555.62 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90382434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).