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

C54H63N13O4 — CID 87696545

IUPAC(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCNCC5)CC4)cc3)n2)cc1.CN1CCC[C@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=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;1-31-14-2-3-24(31)25(33)28-20-6-4-19(5-7-20)23-12-13-27-26(30-23)29-21-8-10-22(11-9-21)32-15-17-34-18-16-32/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,(H,28,33)(H,27,29,30)/t;24-/m.0/s1
InChIKeyOSHFAQVMJOGEPA-CVECHAOQSA-N
MW958.19 g/mol
LogP7.25
Rot. Bonds12

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

(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 87696545) has the molecular formula C54H63N13O4 and a molecular weight of 958.19 g/mol. Its IUPAC name is (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-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-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID87696545
Molecular FormulaC54H63N13O4
Molecular Weight958.19 g/mol
Exact Mass957.51
IUPAC Name(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCNCC5)CC4)cc3)n2)cc1.CN1CCC[C@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=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;1-31-14-2-3-24(31)25(33)28-20-6-4-19(5-7-20)23-12-13-27-26(30-23)29-21-8-10-22(11-9-21)32-15-17-34-18-16-32/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,(H,28,33)(H,27,29,30)/t;24-/m.0/s1
InChIKeyOSHFAQVMJOGEPA-CVECHAOQSA-N
XLogP7.25
TPSA185.11 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.19
LogP ≤ 57.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-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-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (CID 87696545) is (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-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-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-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-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-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.CN1CCC[C@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is OSHFAQVMJOGEPA-CVECHAOQSA-N. 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;1-31-14-2-3-24(31)25(33)28-20-6-4-19(5-7-20)23-12-13-27-26(30-23)29-21-8-10-22(11-9-21)32-15-17-34-18-16-32/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,(H,28,33)(H,27,29,30)/t;24-/m.0/s1.
What are the key properties of (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
(2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 958.19 g/mol, XLogP of 7.25, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-[4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 87696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).