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

C20H31FN8O3 — CID 90382421

IUPAC3-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
SMILESC[C@@H]1CN(C2COC2)CCN1c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1
InChIInChI=1S/C20H31FN8O3/c1-12-9-28(14-10-32-11-14)4-5-29(12)16-2-3-23-8-15(16)26-20(30)17(18(22)27-31)19-24-6-13(21)7-25-19/h2-3,8,12-14,17-19,24-25H,4-7,9-11,22H2,1H3,(H,26,30)/t12-,13?,17?,18?,19?/m1/s1
InChIKeyZQKVNNBBMABIJV-VICVFUDWSA-N
MW450.52 g/mol
LogP-0.55
Rot. Bonds7

About 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

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 (PubChem CID 90382421) has the molecular formula C20H31FN8O3 and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID90382421
Molecular FormulaC20H31FN8O3
Molecular Weight450.52 g/mol
Exact Mass450.25
IUPAC Name3-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
SMILESC[C@@H]1CN(C2COC2)CCN1c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1
InChIInChI=1S/C20H31FN8O3/c1-12-9-28(14-10-32-11-14)4-5-29(12)16-2-3-23-8-15(16)26-20(30)17(18(22)27-31)19-24-6-13(21)7-25-19/h2-3,8,12-14,17-19,24-25H,4-7,9-11,22H2,1H3,(H,26,30)/t12-,13?,17?,18?,19?/m1/s1
InChIKeyZQKVNNBBMABIJV-VICVFUDWSA-N
XLogP-0.55
TPSA137.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-fluoro-1-methyl-1,3-diazinan-2-yl)-N-(4-morpholin-4-yl-3-pyridinyl)-3-nitrosopropanamide
CID 129134551
3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382353
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
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-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-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-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
3,3-diamino-N-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
CID 90382576
3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90212022
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 129134507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C2COC2)CCN1c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1.
What is the InChIKey of 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?
The InChIKey is ZQKVNNBBMABIJV-VICVFUDWSA-N. The full InChI is InChI=1S/C20H31FN8O3/c1-12-9-28(14-10-32-11-14)4-5-29(12)16-2-3-23-8-15(16)26-20(30)17(18(22)27-31)19-24-6-13(21)7-25-19/h2-3,8,12-14,17-19,24-25H,4-7,9-11,22H2,1H3,(H,26,30)/t12-,13?,17?,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.52 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90382421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).