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

C57H68N14O4 — CID 87696684

IUPAC1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCCCC1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCN5)CC4)cc3)n2)cc1)[C@H]1CCCN1
InChIInChI=1S/C30H36N8O2.C27H32N6O2/c39-28(26-3-1-14-31-26)34-22-7-5-21(6-8-22)25-13-16-33-30(36-25)35-23-9-11-24(12-10-23)37-17-19-38(20-18-37)29(40)27-4-2-15-32-27;1-32-15-3-2-4-25(32)26(34)29-21-7-5-20(6-8-21)24-13-14-28-27(31-24)30-22-9-11-23(12-10-22)33-16-18-35-19-17-33/h5-13,16,26-27,31-32H,1-4,14-15,17-20H2,(H,34,39)(H,33,35,36);5-14,25H,2-4,15-19H2,1H3,(H,29,34)(H,28,30,31)/t26-,27+;/m1./s1
InChIKeyWLRKOOXNJHFMPM-OUPRKWGVSA-N
MW1013.26 g/mol
LogP7.12
Rot. Bonds13

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

1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 87696684) has the molecular formula C57H68N14O4 and a molecular weight of 1013.26 g/mol. Its IUPAC name is 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID87696684
Molecular FormulaC57H68N14O4
Molecular Weight1013.26 g/mol
Exact Mass1012.55
IUPAC Name1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCCCC1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCN5)CC4)cc3)n2)cc1)[C@H]1CCCN1
InChIInChI=1S/C30H36N8O2.C27H32N6O2/c39-28(26-3-1-14-31-26)34-22-7-5-21(6-8-22)25-13-16-33-30(36-25)35-23-9-11-24(12-10-23)37-17-19-38(20-18-37)29(40)27-4-2-15-32-27;1-32-15-3-2-4-25(32)26(34)29-21-7-5-20(6-8-21)24-13-14-28-27(31-24)30-22-9-11-23(12-10-22)33-16-18-35-19-17-33/h5-13,16,26-27,31-32H,1-4,14-15,17-20H2,(H,34,39)(H,33,35,36);5-14,25H,2-4,15-19H2,1H3,(H,29,34)(H,28,30,31)/t26-,27+;/m1./s1
InChIKeyWLRKOOXNJHFMPM-OUPRKWGVSA-N
XLogP7.12
TPSA197.14 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.26
LogP ≤ 57.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 87696684) is 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is CN1CCCCC1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCN5)CC4)cc3)n2)cc1)[C@H]1CCCN1.
What is the InChIKey of 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WLRKOOXNJHFMPM-OUPRKWGVSA-N. The full InChI is InChI=1S/C30H36N8O2.C27H32N6O2/c39-28(26-3-1-14-31-26)34-22-7-5-21(6-8-22)25-13-16-33-30(36-25)35-23-9-11-24(12-10-23)37-17-19-38(20-18-37)29(40)27-4-2-15-32-27;1-32-15-3-2-4-25(32)26(34)29-21-7-5-20(6-8-21)24-13-14-28-27(31-24)30-22-9-11-23(12-10-22)33-16-18-35-19-17-33/h5-13,16,26-27,31-32H,1-4,14-15,17-20H2,(H,34,39)(H,33,35,36);5-14,25H,2-4,15-19H2,1H3,(H,29,34)(H,28,30,31)/t26-,27+;/m1./s1.
What are the key properties of 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1013.26 g/mol, XLogP of 7.12, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]piperidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87696684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).