3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C25H47FN8O2 — CID 155150789

About 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150789) has the molecular formula C25H47FN8O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 155150789
• Molecular Formula: C25H47FN8O2
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.38
• IUPAC Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: C[C@H]1CN(C2COC2)CCN1C1CCNCC1NC(=O)C(C(N)N)C1NCC(F)C(C2CCCC2)N1
• InChI: InChI=1S/C25H47FN8O2/c1-15-12-33(17-13-36-14-17)8-9-34(15)20-6-7-29-11-19(20)31-25(35)21(23(27)28)24-30-10-18(26)22(32-24)16-4-2-3-5-16/h15-24,29-30,32H,2-14,27-28H2,1H3,(H,31,35)/t15-,18?,19?,20?,21?,22?,24?/m0/s1
• InChIKey: BENRLNGDVIIEDM-HYXCNEQJSA-N
• XLogP: -1.49
• TPSA: 132.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150789) is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is C[C@H]1CN(C2COC2)CCN1C1CCNCC1NC(=O)C(C(N)N)C1NCC(F)C(C2CCCC2)N1.

What is the InChIKey of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is BENRLNGDVIIEDM-HYXCNEQJSA-N. The full InChI is InChI=1S/C25H47FN8O2/c1-15-12-33(17-13-36-14-17)8-9-34(15)20-6-7-29-11-19(20)31-25(35)21(23(27)28)24-30-10-18(26)22(32-24)16-4-2-3-5-16/h15-24,29-30,32H,2-14,27-28H2,1H3,(H,31,35)/t15-,18?,19?,20?,21?,22?,24?/m0/s1.

What are the key properties of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 510.70 g/mol, XLogP of -1.49, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).