3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C25H45F2N8O3+ — CID 123763601

IUPAC3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1NC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3COC3)CC2)C(N)N)[N+](C)=CC1F
InChIInChI=1S/C25H44F2N8O3/c1-3-4-5-18-17(27)12-33(2)23(31-18)20(22(28)29)24(36)32-19-11-30-10-16(26)21(19)34-6-8-35(9-7-34)25(37)15-13-38-14-15/h12,15-23,30-31H,3-11,13-14,28-29H2,1-2H3/p+1
InChIKeyZEPHSBOZKZOHLT-UHFFFAOYSA-O
MW543.68 g/mol
LogP-2.03
Rot. Bonds9

About 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123763601) has the molecular formula C25H45F2N8O3+ and a molecular weight of 543.68 g/mol. Its IUPAC name is 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123763601
Molecular FormulaC25H45F2N8O3+
Molecular Weight543.68 g/mol
Exact Mass543.36
IUPAC Name3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1NC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3COC3)CC2)C(N)N)[N+](C)=CC1F
InChIInChI=1S/C25H44F2N8O3/c1-3-4-5-18-17(27)12-33(2)23(31-18)20(22(28)29)24(36)32-19-11-30-10-16(26)21(19)34-6-8-35(9-7-34)25(37)15-13-38-14-15/h12,15-23,30-31H,3-11,13-14,28-29H2,1-2H3/p+1
InChIKeyZEPHSBOZKZOHLT-UHFFFAOYSA-O
XLogP-2.03
TPSA140.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123222548
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321523
3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
CID 163523990
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123961608
(2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide
CID 138645686
3,3-diamino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
CID 155150685
[1,1-diamino-2-[[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]carbamoyl]-5-methylhept-4-en-3-yl]-(2-fluoroheptylidene)-methylazanium
CID 123780113
3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
CID 134321925
9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
CID 123179636
3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
CID 155150588
N-[4-(4-acetylpiperazin-1-yl)-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643814
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163439362

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123763601) is 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCC1NC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3COC3)CC2)C(N)N)[N+](C)=CC1F.
What is the InChIKey of 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ZEPHSBOZKZOHLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H44F2N8O3/c1-3-4-5-18-17(27)12-33(2)23(31-18)20(22(28)29)24(36)32-19-11-30-10-16(26)21(19)34-6-8-35(9-7-34)25(37)15-13-38-14-15/h12,15-23,30-31H,3-11,13-14,28-29H2,1-2H3/p+1.
What are the key properties of 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 543.68 g/mol, XLogP of -2.03, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-butyl-5-fluoro-3-methyl-1,2,5,6-tetrahydropyrimidin-3-ium-2-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123763601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).