1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C95H91N31O18S — CID 157142745

About 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 157142745) has the molecular formula C95H91N31O18S and a molecular weight of 1987.04 g/mol. Its IUPAC name is 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 157142745
• Molecular Formula: C95H91N31O18S
• Molecular Weight: 1987.04 g/mol
• Exact Mass: 1985.69
• IUPAC Name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(=O)Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.O=C(CO)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)CC1.O=C(CO)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)CC1
• InChI: InChI=1S/C25H26N8O5.C24H21N9O4.C24H23N7O5.C22H21N7O4S/c34-14-20(35)31-5-3-16(4-6-31)33-22-17(23(36)30-25(33)37)13-26-19-2-1-18(29-21(19)22)15-11-27-24(28-12-15)32-7-9-38-10-8-32;34-13-19(35)31-8-4-15(5-9-31)33-21-16(22(36)30-24(33)37)12-25-18-3-2-17(29-20(18)21)14-10-26-23(27-11-14)32-7-1-6-28-32;1-13(33)8-19-26-9-14(10-27-19)17-2-3-18-21(28-17)22-16(11-25-18)23(35)29-24(36)31(22)15-4-6-30(7-5-15)20(34)12-32;1-34-21-24-8-12(9-25-21)15-2-3-16-18(26-15)19-14(10-23-16)20(32)27-22(33)29(19)13-4-6-28(7-5-13)17(31)11-30/h1-2,11-13,16,34H,3-10,14H2,(H,30,36,37);1-3,6-7,10-12,15,34H,4-5,8-9,13H2,(H,30,36,37);2-3,9-11,15,32H,4-8,12H2,1H3,(H,29,35,36);2-3,8-10,13,30H,4-7,11H2,1H3,(H,27,32,33)
• InChIKey: AKJHIRNWXOVPKO-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 635.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.04
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 157142745) is 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.O=C(CO)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)CC1.O=C(CO)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)CC1.

What is the InChIKey of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is AKJHIRNWXOVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O5.C24H21N9O4.C24H23N7O5.C22H21N7O4S/c34-14-20(35)31-5-3-16(4-6-31)33-22-17(23(36)30-25(33)37)13-26-19-2-1-18(29-21(19)22)15-11-27-24(28-12-15)32-7-9-38-10-8-32;34-13-19(35)31-8-4-15(5-9-31)33-21-16(22(36)30-24(33)37)12-25-18-3-2-17(29-20(18)21)14-10-26-23(27-11-14)32-7-1-6-28-32;1-13(33)8-19-26-9-14(10-27-19)17-2-3-18-21(28-17)22-16(11-25-18)23(35)29-24(36)31(22)15-4-6-30(7-5-15)20(34)12-32;1-34-21-24-8-12(9-25-21)15-2-3-16-18(26-15)19-14(10-23-16)20(32)27-22(33)29(19)13-4-6-28(7-5-13)17(31)11-30/h1-2,11-13,16,34H,3-10,14H2,(H,30,36,37);1-3,6-7,10-12,15,34H,4-5,8-9,13H2,(H,30,36,37);2-3,9-11,15,32H,4-8,12H2,1H3,(H,29,35,36);2-3,8-10,13,30H,4-7,11H2,1H3,(H,27,32,33).

What are the key properties of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1987.04 g/mol, XLogP of 1.86, 17 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-methylsulfanylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-morpholin-4-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 157142745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).