1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane

C47H68F2N12O7 — CID 158485049

About 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane

1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane (PubChem CID 158485049) has the molecular formula C47H68F2N12O7 and a molecular weight of 951.13 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane.

Molecular Properties

• Compound Name: 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
• PubChem CID: 158485049
• Molecular Formula: C47H68F2N12O7
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.53
• IUPAC Name: 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
• SMILES: C.CCN(CC)CC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCN(CC)CC(=O)O.COc1ccc(F)cc1C(=O)c1cnc(NC2CCNCC2)nc1N
• InChI: InChI=1S/C23H31FN6O3.C17H20FN5O2.C6H13NO2.CH4/c1-4-29(5-2)14-20(31)30-10-8-16(9-11-30)27-23-26-13-18(22(25)28-23)21(32)17-12-15(24)6-7-19(17)33-3;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;1-3-7(4-2)5-6(8)9;/h6-7,12-13,16H,4-5,8-11,14H2,1-3H3,(H3,25,26,27,28);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23);3-5H2,1-2H3,(H,8,9);1H4
• InChIKey: HHZMAROGTSXQDN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 256.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	4.83
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]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane?

The IUPAC name of 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane (CID 158485049) is 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane.

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

The canonical SMILES for 1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane is C.CCN(CC)CC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCN(CC)CC(=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]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane?

The InChIKey is HHZMAROGTSXQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3.C17H20FN5O2.C6H13NO2.CH4/c1-4-29(5-2)14-20(31)30-10-8-16(9-11-30)27-23-26-13-18(22(25)28-23)21(32)17-12-15(24)6-7-19(17)33-3;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;1-3-7(4-2)5-6(8)9;/h6-7,12-13,16H,4-5,8-11,14H2,1-3H3,(H3,25,26,27,28);2-3,8-9,11,20H,4-7H2,1H3,(H3,19,21,22,23);3-5H2,1-2H3,(H,8,9);1H4.

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

1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane has a molecular weight of 951.13 g/mol, XLogP of 4.83, 18 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]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane is sourced from PubChem (CID 158485049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).