3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

C17H28ClFN8O — CID 90212172

IUPAC3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCN1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C17H28ClFN8O/c1-26-2-4-27(5-3-26)14-11(18)8-22-9-12(14)25-17(28)13(15(20)21)16-23-6-10(19)7-24-16/h8-10,13,15-16,23-24H,2-7,20-21H2,1H3,(H,25,28)
InChIKeyUSHCOZUKNAFYMI-UHFFFAOYSA-N
MW414.92 g/mol
LogP-0.86
Rot. Bonds5

About 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide

3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 90212172) has the molecular formula C17H28ClFN8O and a molecular weight of 414.92 g/mol. Its IUPAC name is 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
PubChem CID90212172
Molecular FormulaC17H28ClFN8O
Molecular Weight414.92 g/mol
Exact Mass414.21
IUPAC Name3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
SMILESCN1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C17H28ClFN8O/c1-26-2-4-27(5-3-26)14-11(18)8-22-9-12(14)25-17(28)13(15(20)21)16-23-6-10(19)7-24-16/h8-10,13,15-16,23-24H,2-7,20-21H2,1H3,(H,25,28)
InChIKeyUSHCOZUKNAFYMI-UHFFFAOYSA-N
XLogP-0.86
TPSA124.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382444
3,3-diamino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]propanamide
CID 90212076
3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129133260
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-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134039
3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134730
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-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-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)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 129134507
3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-pentylazocan-2-yl]-N-[4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]oxy-3-pyridinyl]propanamide
CID 138645381
3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134656

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide (CID 90212172) is 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is CN1CCN(c2c(Cl)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
The InChIKey is USHCOZUKNAFYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN8O/c1-26-2-4-27(5-3-26)14-11(18)8-22-9-12(14)25-17(28)13(15(20)21)16-23-6-10(19)7-24-16/h8-10,13,15-16,23-24H,2-7,20-21H2,1H3,(H,25,28).
What are the key properties of 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide?
3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide has a molecular weight of 414.92 g/mol, XLogP of -0.86, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 90212172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).