(2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide

C54H64N13O4+ — CID 87696546

About (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide

(2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 87696546) has the molecular formula C54H64N13O4+ and a molecular weight of 959.19 g/mol. Its IUPAC name is (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
• PubChem CID: 87696546
• Molecular Formula: C54H64N13O4+
• Molecular Weight: 959.19 g/mol
• Exact Mass: 958.52
• IUPAC Name: (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCNCC5)CC4)cc3)n2)cc1.C[N+]1(c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CCC[C@H]1C(N)=O
• InChI: InChI=1S/C28H33N7O2.C26H30N6O2/c1-20(36)31-23-4-2-21(3-5-23)26-12-15-30-28(33-26)32-24-6-8-25(9-7-24)34-16-18-35(19-17-34)27(37)22-10-13-29-14-11-22;1-32(16-2-3-24(32)25(27)33)22-10-4-19(5-11-22)23-12-13-28-26(30-23)29-20-6-8-21(9-7-20)31-14-17-34-18-15-31/h2-9,12,15,22,29H,10-11,13-14,16-19H2,1H3,(H,31,36)(H,30,32,33);4-13,24H,2-3,14-18H2,1H3,(H2-,27,28,29,30,33)/p+1/t;24-,32?/m.0/s1
• InChIKey: HROFUCCDCOXVRJ-OBASXHKFSA-O
• XLogP: 6.80
• TPSA: 195.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.19
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?

The IUPAC name of (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (CID 87696546) is (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide.

What is the SMILES notation for (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?

The canonical SMILES for (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCNCC5)CC4)cc3)n2)cc1.C[N+]1(c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?

The InChIKey is HROFUCCDCOXVRJ-OBASXHKFSA-O. The full InChI is InChI=1S/C28H33N7O2.C26H30N6O2/c1-20(36)31-23-4-2-21(3-5-23)26-12-15-30-28(33-26)32-24-6-8-25(9-7-24)34-16-18-35(19-17-34)27(37)22-10-13-29-14-11-22;1-32(16-2-3-24(32)25(27)33)22-10-4-19(5-11-22)23-12-13-28-26(30-23)29-20-6-8-21(9-7-20)31-14-17-34-18-15-31/h2-9,12,15,22,29H,10-11,13-14,16-19H2,1H3,(H,31,36)(H,30,32,33);4-13,24H,2-3,14-18H2,1H3,(H2-,27,28,29,30,33)/p+1/t;24-,32?/m.0/s1.

What are the key properties of (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?

(2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 959.19 g/mol, XLogP of 6.80, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-methyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidin-1-ium-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 87696546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).