3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 144642125) has the molecular formula C25H49FN8O2 and a molecular weight of 512.72 g/mol. Its IUPAC name is 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID	144642125
Molecular Formula	C25H49FN8O2
Molecular Weight	512.72 g/mol
Exact Mass	512.40
IUPAC Name	3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILES	COCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2NCC(F)C(C3CCCCC3)N2)CC1
InChI	InChI=1S/C25H49FN8O2/c1-36-14-13-33-9-11-34(12-10-33)20-7-8-29-16-19(20)31-25(35)21(23(27)28)24-30-15-18(26)22(32-24)17-5-3-2-4-6-17/h17-24,29-30,32H,2-16,27-28H2,1H3,(H,31,35)
InChIKey	CSWVQCYWOLYTFN-UHFFFAOYSA-N
XLogP	-1.24
TPSA	132.94 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	-1.24
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 144642125) is 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is COCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2NCC(F)C(C3CCCCC3)N2)CC1.

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

The InChIKey is CSWVQCYWOLYTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49FN8O2/c1-36-14-13-33-9-11-34(12-10-33)20-7-8-29-16-19(20)31-25(35)21(23(27)28)24-30-15-18(26)22(32-24)17-5-3-2-4-6-17/h17-24,29-30,32H,2-16,27-28H2,1H3,(H,31,35).

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

3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 512.72 g/mol, XLogP of -1.24, 9 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-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 144642125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).