1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid

C48H68F2N12O7 — CID 158797646

About 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid

1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid (PubChem CID 158797646) has the molecular formula C48H68F2N12O7 and a molecular weight of 963.14 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid.

Molecular Properties

• Compound Name: 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid
• PubChem CID: 158797646
• Molecular Formula: C48H68F2N12O7
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.53
• IUPAC Name: 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid
• SMILES: CCN(CC)CCC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCN(CC)CCC(=O)O.COc1ccc(F)cc1C(=O)c1cnc(NC2CCNCC2)nc1N
• InChI: InChI=1S/C24H33FN6O3.C17H20FN5O2.C7H15NO2/c1-4-30(5-2)11-10-21(32)31-12-8-17(9-13-31)28-24-27-15-19(23(26)29-24)22(33)18-14-16(25)6-7-20(18)34-3;1-25-14-3-2-10(18)8-12(14)15(24)13-9-21-17(23-16(13)19)22-11-4-6-20-7-5-11;1-3-8(4-2)6-5-7(9)10/h6-7,14-15,17H,4-5,8-13H2,1-3H3,(H3,26,27,28,29);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23);3-6H2,1-2H3,(H,9,10)
• InChIKey: ITBHCBMJDLBRBX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 256.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid?

The IUPAC name of 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid (CID 158797646) is 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid.

What is the SMILES notation for 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid?

The canonical SMILES for 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid is CCN(CC)CCC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCN(CC)CCC(=O)O.COc1ccc(F)cc1C(=O)c1cnc(NC2CCNCC2)nc1N.

What is the InChIKey of 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid?

The InChIKey is ITBHCBMJDLBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3.C17H20FN5O2.C7H15NO2/c1-4-30(5-2)11-10-21(32)31-12-8-17(9-13-31)28-24-27-15-19(23(26)29-24)22(33)18-14-16(25)6-7-20(18)34-3;1-25-14-3-2-10(18)8-12(14)15(24)13-9-21-17(23-16(13)19)22-11-4-6-20-7-5-11;1-3-8(4-2)6-5-7(9)10/h6-7,14-15,17H,4-5,8-13H2,1-3H3,(H3,26,27,28,29);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23);3-6H2,1-2H3,(H,9,10).

What are the key properties of 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid?

1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid has a molecular weight of 963.14 g/mol, XLogP of 4.98, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid is sourced from PubChem (CID 158797646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).