3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide

C22H38F2N8O3 — CID 138645968

IUPAC3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide
SMILESCOC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C3=NCC(F)CN3)C(N)N)CC2)C1
InChIInChI=1S/C22H38F2N8O3/c1-35-14-10-32(11-14)22(34)12-2-4-31(5-3-12)18-15(24)8-27-9-16(18)30-21(33)17(19(25)26)20-28-6-13(23)7-29-20/h12-19,27H,2-11,25-26H2,1H3,(H,28,29)(H,30,33)
InChIKeyFNEOHVQROUPSAM-UHFFFAOYSA-N
MW500.60 g/mol
LogP-2.45
Rot. Bonds7

About 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide

3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide (PubChem CID 138645968) has the molecular formula C22H38F2N8O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide
PubChem CID138645968
Molecular FormulaC22H38F2N8O3
Molecular Weight500.60 g/mol
Exact Mass500.30
IUPAC Name3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide
SMILESCOC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C3=NCC(F)CN3)C(N)N)CC2)C1
InChIInChI=1S/C22H38F2N8O3/c1-35-14-10-32(11-14)22(34)12-2-4-31(5-3-12)18-15(24)8-27-9-16(18)30-21(33)17(19(25)26)20-28-6-13(23)7-29-20/h12-19,27H,2-11,25-26H2,1H3,(H,28,29)(H,30,33)
InChIKeyFNEOHVQROUPSAM-UHFFFAOYSA-N
XLogP-2.45
TPSA150.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide (CID 138645968) is 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide is COC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C3=NCC(F)CN3)C(N)N)CC2)C1.
What is the InChIKey of 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide?
The InChIKey is FNEOHVQROUPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N8O3/c1-35-14-10-32(11-14)22(34)12-2-4-31(5-3-12)18-15(24)8-27-9-16(18)30-21(33)17(19(25)26)20-28-6-13(23)7-29-20/h12-19,27H,2-11,25-26H2,1H3,(H,28,29)(H,30,33).
What are the key properties of 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide?
3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide has a molecular weight of 500.60 g/mol, XLogP of -2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)propanamide is sourced from PubChem (CID 138645968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).