N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C58H57N15O3 — CID 137387396

IUPACN-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCC1CC(N2CCOCC2)CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1)C(=O)c1[nH]c2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2c1C
InChIInChI=1S/C58H57N15O3/c1-3-71(58(75)54-36(2)48-15-10-42(29-50(48)68-54)56-60-20-17-53(70-56)66-46-13-8-39(9-14-46)44-32-63-64-33-44)21-18-37-26-47(72-22-24-76-25-23-72)35-73(34-37)57(74)51-27-40-4-5-41(28-49(40)67-51)55-59-19-16-52(69-55)65-45-11-6-38(7-12-45)43-30-61-62-31-43/h4-17,19-20,27-33,37,47,67-68H,3,18,21-26,34-35H2,1-2H3,(H,61,62)(H,63,64)(H,59,65,69)(H,60,66,70)
InChIKeyAGQUHJMYXBABHT-UHFFFAOYSA-N
MW1012.20 g/mol
LogP9.85
Rot. Bonds15

About N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137387396) has the molecular formula C58H57N15O3 and a molecular weight of 1012.20 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137387396
Molecular FormulaC58H57N15O3
Molecular Weight1012.20 g/mol
Exact Mass1011.48
IUPAC NameN-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCC1CC(N2CCOCC2)CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1)C(=O)c1[nH]c2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2c1C
InChIInChI=1S/C58H57N15O3/c1-3-71(58(75)54-36(2)48-15-10-42(29-50(48)68-54)56-60-20-17-53(70-56)66-46-13-8-39(9-14-46)44-32-63-64-33-44)21-18-37-26-47(72-22-24-76-25-23-72)35-73(34-37)57(74)51-27-40-4-5-41(28-49(40)67-51)55-59-19-16-52(69-55)65-45-11-6-38(7-12-45)43-30-61-62-31-43/h4-17,19-20,27-33,37,47,67-68H,3,18,21-26,34-35H2,1-2H3,(H,61,62)(H,63,64)(H,59,65,69)(H,60,66,70)
InChIKeyAGQUHJMYXBABHT-UHFFFAOYSA-N
XLogP9.85
TPSA217.65 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.20
LogP ≤ 59.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137387396) is N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is CCN(CCC1CC(N2CCOCC2)CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1)C(=O)c1[nH]c2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2c1C.
What is the InChIKey of N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is AGQUHJMYXBABHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N15O3/c1-3-71(58(75)54-36(2)48-15-10-42(29-50(48)68-54)56-60-20-17-53(70-56)66-46-13-8-39(9-14-46)44-32-63-64-33-44)21-18-37-26-47(72-22-24-76-25-23-72)35-73(34-37)57(74)51-27-40-4-5-41(28-49(40)67-51)55-59-19-16-52(69-55)65-45-11-6-38(7-12-45)43-30-61-62-31-43/h4-17,19-20,27-33,37,47,67-68H,3,18,21-26,34-35H2,1-2H3,(H,61,62)(H,63,64)(H,59,65,69)(H,60,66,70).
What are the key properties of N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 1012.20 g/mol, XLogP of 9.85, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137387396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).