4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane

C44H66FN15O7 — CID 159544336

About 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane

4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane (PubChem CID 159544336) has the molecular formula C44H66FN15O7 and a molecular weight of 937.11 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane.

Molecular Properties

• Compound Name: 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane
• PubChem CID: 159544336
• Molecular Formula: C44H66FN15O7
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.53
• IUPAC Name: 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane
• SMILES: C.CCCCNc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccnc(N3CCOCC3)c2)n1.CCCCNc1nc(N)c2c(n1)N(Cc1ccnc(N3CCOCC3)c1)CC(=O)C2.[2H]F
• InChI: InChI=1S/C22H32N8O5.C21H29N7O2.CH4.FH/c1-3-5-7-25-22-26-20(23)19(30(32)33)21(27-22)29(15-18(31)35-4-2)14-16-6-8-24-17(13-16)28-9-11-34-12-10-28;1-2-3-5-24-21-25-19(22)17-12-16(29)14-28(20(17)26-21)13-15-4-6-23-18(11-15)27-7-9-30-10-8-27;;/h6,8,13H,3-5,7,9-12,14-15H2,1-2H3,(H3,23,25,26,27);4,6,11H,2-3,5,7-10,12-14H2,1H3,(H3,22,24,25,26);1H4;1H/i/hD
• InChIKey: MEPKJCPENGZHCC-DYCDLGHISA-N
• XLogP: 4.40
• TPSA: 271.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane?

The IUPAC name of 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane (CID 159544336) is 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane.

What is the SMILES notation for 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane?

The canonical SMILES for 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane is C.CCCCNc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccnc(N3CCOCC3)c2)n1.CCCCNc1nc(N)c2c(n1)N(Cc1ccnc(N3CCOCC3)c1)CC(=O)C2.[2H]F.

What is the InChIKey of 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane?

The InChIKey is MEPKJCPENGZHCC-DYCDLGHISA-N. The full InChI is InChI=1S/C22H32N8O5.C21H29N7O2.CH4.FH/c1-3-5-7-25-22-26-20(23)19(30(32)33)21(27-22)29(15-18(31)35-4-2)14-16-6-8-24-17(13-16)28-9-11-34-12-10-28;1-2-3-5-24-21-25-19(22)17-12-16(29)14-28(20(17)26-21)13-15-4-6-23-18(11-15)27-7-9-30-10-8-27;;/h6,8,13H,3-5,7,9-12,14-15H2,1-2H3,(H3,23,25,26,27);4,6,11H,2-3,5,7-10,12-14H2,1H3,(H3,22,24,25,26);1H4;1H/i/hD.

What are the key properties of 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane?

4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane has a molecular weight of 937.11 g/mol, XLogP of 4.40, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[[6-amino-2-(butylamino)-5-nitropyrimidin-4-yl]-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;(2H)fluorane;methane is sourced from PubChem (CID 159544336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).