3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide

C30H54F2N8O2+2 — CID 123812436

IUPAC3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide
SMILESCC[N+]1(CC)CC(F)=C=[N+](C)C1C(C(=O)NC1CN(C2CCCCC2)CC(F)C1N1CCN(C2COC2)CC1)C(N)N
InChIInChI=1S/C30H53F2N8O2/c1-4-40(5-2)18-21(31)15-36(3)30(40)26(28(33)34)29(41)35-25-17-39(22-9-7-6-8-10-22)16-24(32)27(25)38-13-11-37(12-14-38)23-19-42-20-23/h22-28,30H,4-14,16-20,33-34H2,1-3H3/q+1/p+1
InChIKeyOXRLWHGHSSEIRE-UHFFFAOYSA-O
MW596.81 g/mol
LogP0.06
Rot. Bonds9

About 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide

3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide (PubChem CID 123812436) has the molecular formula C30H54F2N8O2+2 and a molecular weight of 596.81 g/mol. Its IUPAC name is 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide
PubChem CID123812436
Molecular FormulaC30H54F2N8O2+2
Molecular Weight596.81 g/mol
Exact Mass596.43
IUPAC Name3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide
SMILESCC[N+]1(CC)CC(F)=C=[N+](C)C1C(C(=O)NC1CN(C2CCCCC2)CC(F)C1N1CCN(C2COC2)CC1)C(N)N
InChIInChI=1S/C30H53F2N8O2/c1-4-40(5-2)18-21(31)15-36(3)30(40)26(28(33)34)29(41)35-25-17-39(22-9-7-6-8-10-22)16-24(32)27(25)38-13-11-37(12-14-38)23-19-42-20-23/h22-28,30H,4-14,16-20,33-34H2,1-3H3/q+1/p+1
InChIKeyOXRLWHGHSSEIRE-UHFFFAOYSA-O
XLogP0.06
TPSA103.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.81
LogP ≤ 50.06
H-Bond Donors ≤ 53
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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Related Compounds

3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123405907

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide (CID 123812436) is 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide is CC[N+]1(CC)CC(F)=C=[N+](C)C1C(C(=O)NC1CN(C2CCCCC2)CC(F)C1N1CCN(C2COC2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide?
The InChIKey is OXRLWHGHSSEIRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H53F2N8O2/c1-4-40(5-2)18-21(31)15-36(3)30(40)26(28(33)34)29(41)35-25-17-39(22-9-7-6-8-10-22)16-24(32)27(25)38-13-11-37(12-14-38)23-19-42-20-23/h22-28,30H,4-14,16-20,33-34H2,1-3H3/q+1/p+1.
What are the key properties of 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide?
3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide has a molecular weight of 596.81 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[1-cyclohexyl-5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-2-(3,3-diethyl-5-fluoro-1-methyl-2,4-dihydropyrimidine-1,3-diium-2-yl)propanamide is sourced from PubChem (CID 123812436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).