N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide

C25H36N6O3S — CID 19688491

About N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 19688491) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 19688491
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: CC1CCN(C(=O)C(CC2CN=C(N)NC2)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
• InChI: InChI=1S/C25H36N6O3S/c1-17-10-12-31(13-11-17)24(32)21(14-18-15-27-25(26)28-16-18)29-35(33,34)23-9-5-6-19-20(23)7-4-8-22(19)30(2)3/h4-9,17-18,21,29H,10-16H2,1-3H3,(H3,26,27,28)
• InChIKey: JKPNVBSISMINKP-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 120.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 19688491) is N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide is CC1CCN(C(=O)C(CC2CN=C(N)NC2)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.

What is the InChIKey of N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is JKPNVBSISMINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-17-10-12-31(13-11-17)24(32)21(14-18-15-27-25(26)28-16-18)29-35(33,34)23-9-5-6-19-20(23)7-4-8-22(19)30(2)3/h4-9,17-18,21,29H,10-16H2,1-3H3,(H3,26,27,28).

What are the key properties of N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 500.67 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 19688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).