3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide

C31H58FN9O2+2 — CID 123495261

IUPAC3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
SMILESCC[N+]1=CC(F)C[N+](C)(CC)C1C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1)C(N)N
InChIInChI=1S/C31H57FN9O2/c1-4-38-19-22(32)20-41(3,5-2)30(38)27(28(33)34)29(42)37-26-18-35-12-9-24(26)21-7-8-25(36-17-21)31(43)40-15-10-23(11-16-40)39-13-6-14-39/h19,21-28,30,35-36H,4-18,20,33-34H2,1-3H3/q+1/p+1
InChIKeyGDQUZWSMROCVQG-UHFFFAOYSA-O
MW607.86 g/mol
LogP-0.75
Rot. Bonds9

About 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide

3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide (PubChem CID 123495261) has the molecular formula C31H58FN9O2+2 and a molecular weight of 607.86 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
PubChem CID123495261
Molecular FormulaC31H58FN9O2+2
Molecular Weight607.86 g/mol
Exact Mass607.47
IUPAC Name3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
SMILESCC[N+]1=CC(F)C[N+](C)(CC)C1C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1)C(N)N
InChIInChI=1S/C31H57FN9O2/c1-4-38-19-22(32)20-41(3,5-2)30(38)27(28(33)34)29(42)37-26-18-35-12-9-24(26)21-7-8-25(36-17-21)31(43)40-15-10-23(11-16-40)39-13-6-14-39/h19,21-28,30,35-36H,4-18,20,33-34H2,1-3H3/q+1/p+1
InChIKeyGDQUZWSMROCVQG-UHFFFAOYSA-O
XLogP-0.75
TPSA131.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.86
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide (CID 123495261) is 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide is CC[N+]1=CC(F)C[N+](C)(CC)C1C(C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1)C(N)N.
What is the InChIKey of 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
The InChIKey is GDQUZWSMROCVQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H57FN9O2/c1-4-38-19-22(32)20-41(3,5-2)30(38)27(28(33)34)29(42)37-26-18-35-12-9-24(26)21-7-8-25(36-17-21)31(43)40-15-10-23(11-16-40)39-13-6-14-39/h19,21-28,30,35-36H,4-18,20,33-34H2,1-3H3/q+1/p+1.
What are the key properties of 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide?
3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide has a molecular weight of 607.86 g/mol, XLogP of -0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide is sourced from PubChem (CID 123495261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).