3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide

C24H46FN8O+ — CID 163658301

IUPAC3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide
SMILESCCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C(N)N
InChIInChI=1S/C24H45FN8O/c1-3-13-33(4-2)16-17(25)14-29-23(33)21(22(26)27)24(34)30-19-15-28-8-7-20(19)32-11-9-31(10-12-32)18-5-6-18/h14,17-23,28H,3-13,15-16,26-27H2,1-2H3/p+1
InChIKeyPFIOBIXBFKWNON-UHFFFAOYSA-O
MW481.69 g/mol
LogP-0.53
Rot. Bonds9

About 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide

3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide (PubChem CID 163658301) has the molecular formula C24H46FN8O+ and a molecular weight of 481.69 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide
PubChem CID163658301
Molecular FormulaC24H46FN8O+
Molecular Weight481.69 g/mol
Exact Mass481.38
IUPAC Name3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide
SMILESCCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C(N)N
InChIInChI=1S/C24H45FN8O/c1-3-13-33(4-2)16-17(25)14-29-23(33)21(22(26)27)24(34)30-19-15-28-8-7-20(19)32-11-9-31(10-12-32)18-5-6-18/h14,17-23,28H,3-13,15-16,26-27H2,1-2H3/p+1
InChIKeyPFIOBIXBFKWNON-UHFFFAOYSA-O
XLogP-0.53
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-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-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide (CID 163658301) is 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide is CCC[N+]1(CC)CC(F)C=NC1C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide?
The InChIKey is PFIOBIXBFKWNON-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H45FN8O/c1-3-13-33(4-2)16-17(25)14-29-23(33)21(22(26)27)24(34)30-19-15-28-8-7-20(19)32-11-9-31(10-12-32)18-5-6-18/h14,17-23,28H,3-13,15-16,26-27H2,1-2H3/p+1.
What are the key properties of 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide?
3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide has a molecular weight of 481.69 g/mol, XLogP of -0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-3-propyl-4,5-dihydro-2H-pyrimidin-3-ium-2-yl)propanamide is sourced from PubChem (CID 163658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).