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

C25H49FN8O+2 — CID 123630658

IUPAC3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
SMILESCCC[N+]1(CC)CC(F)C=[N+](C)C1C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C(N)N
InChIInChI=1S/C25H48FN8O/c1-4-14-34(5-2)17-18(26)16-31(3)25(34)22(23(27)28)24(35)30-20-15-29-9-8-21(20)33-12-10-32(11-13-33)19-6-7-19/h16,18-23,25,29H,4-15,17,27-28H2,1-3H3/q+1/p+1
InChIKeyPHFMUZKBAUUOFP-UHFFFAOYSA-O
MW496.72 g/mol
LogP-0.89
Rot. Bonds9

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

3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide (PubChem CID 123630658) has the molecular formula C25H49FN8O+2 and a molecular weight of 496.72 g/mol. Its IUPAC name is 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
PubChem CID123630658
Molecular FormulaC25H49FN8O+2
Molecular Weight496.72 g/mol
Exact Mass496.40
IUPAC Name3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
SMILESCCC[N+]1(CC)CC(F)C=[N+](C)C1C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C(N)N
InChIInChI=1S/C25H48FN8O/c1-4-14-34(5-2)17-18(26)16-31(3)25(34)22(23(27)28)24(35)30-20-15-29-9-8-21(20)33-12-10-32(11-13-33)19-6-7-19/h16,18-23,25,29H,4-15,17,27-28H2,1-3H3/q+1/p+1
InChIKeyPHFMUZKBAUUOFP-UHFFFAOYSA-O
XLogP-0.89
TPSA102.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide (CID 123630658) is 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-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-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide is CCC[N+]1(CC)CC(F)C=[N+](C)C1C(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-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The InChIKey is PHFMUZKBAUUOFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H48FN8O/c1-4-14-34(5-2)17-18(26)16-31(3)25(34)22(23(27)28)24(35)30-20-15-29-9-8-21(20)33-12-10-32(11-13-33)19-6-7-19/h16,18-23,25,29H,4-15,17,27-28H2,1-3H3/q+1/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-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
3,3-diamino-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]-2-(3-ethyl-5-fluoro-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide has a molecular weight of 496.72 g/mol, XLogP of -0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-1-methyl-3-propyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide is sourced from PubChem (CID 123630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).