4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C58H64N12O5 — CID 123729026

IUPAC4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(OC)c2)c1C#Cc1cnc(N)c(C2CCN(C3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5ccc(N)nc5)cc4OC)CC3)CC2)c1
InChIInChI=1S/C58H64N12O5/c1-5-49-44(12-7-38-9-16-53(59)62-34-38)55(67-36-64-49)42-11-15-47(52(33-42)74-4)58(72)70-24-19-43(20-25-70)69-22-17-40(18-23-69)48-31-39(35-63-56(48)60)8-13-45-50(6-2)65-37-66-54(45)41-10-14-46(51(32-41)73-3)57(71)61-21-26-68-27-29-75-30-28-68/h9-11,14-16,31-37,40,43H,5-6,17-30H2,1-4H3,(H2,59,62)(H2,60,63)(H,61,71)
InChIKeySICAWXOHNTWZEB-UHFFFAOYSA-N
MW1009.23 g/mol
LogP6.04
Rot. Bonds13

About 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide

4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 123729026) has the molecular formula C58H64N12O5 and a molecular weight of 1009.23 g/mol. Its IUPAC name is 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID123729026
Molecular FormulaC58H64N12O5
Molecular Weight1009.23 g/mol
Exact Mass1008.51
IUPAC Name4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(OC)c2)c1C#Cc1cnc(N)c(C2CCN(C3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5ccc(N)nc5)cc4OC)CC3)CC2)c1
InChIInChI=1S/C58H64N12O5/c1-5-49-44(12-7-38-9-16-53(59)62-34-38)55(67-36-64-49)42-11-15-47(52(33-42)74-4)58(72)70-24-19-43(20-25-70)69-22-17-40(18-23-69)48-31-39(35-63-56(48)60)8-13-45-50(6-2)65-37-66-54(45)41-10-14-46(51(32-41)73-3)57(71)61-21-26-68-27-29-75-30-28-68/h9-11,14-16,31-37,40,43H,5-6,17-30H2,1-4H3,(H2,59,62)(H2,60,63)(H,61,71)
InChIKeySICAWXOHNTWZEB-UHFFFAOYSA-N
XLogP6.04
TPSA212.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.23
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-(cyanomethyl)-2-methoxy-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25060927
7-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280849
4-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethyl-4-pyrimidinyl]-2-methoxybenzoyl]-2-piperazinone
CID 58072539
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 58072550
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 58073031
{3-[2-(3,3-Difluoro-pyrrolidin-1-yl)-6-(4-methyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-(2-methoxy-4-methyl-phenyl)-methanone
CID 118873869
7-[5-Fluoro-2-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280540
{4-[3-(6-Amino-pyridin-3-ylethynyl)-2-ethyl-pyridin-4-yl]-2-methoxy-phenyl}-(4-methyl-piperazin-1-yl)-methanone
CID 49800791
{4-[3-(6-Amino-pyridin-3-ylethynyl)-2-ethyl-pyridin-4-yl]-2-methoxy-phenyl}-(4-ethyl-piperazin-1-yl)-methanone
CID 49801083
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 53353856
4-[2,4-bis-((S)-3-methyl-morpholin-4-yl)-pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-N-methyl-benzamide
CID 57441915
[4-[5-[2-(6-Aminopyridin-3-yl)ethynyl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58072548

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 123729026) is 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide is CCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(OC)c2)c1C#Cc1cnc(N)c(C2CCN(C3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5ccc(N)nc5)cc4OC)CC3)CC2)c1.
What is the InChIKey of 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is SICAWXOHNTWZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N12O5/c1-5-49-44(12-7-38-9-16-53(59)62-34-38)55(67-36-64-49)42-11-15-47(52(33-42)74-4)58(72)70-24-19-43(20-25-70)69-22-17-40(18-23-69)48-31-39(35-63-56(48)60)8-13-45-50(6-2)65-37-66-54(45)41-10-14-46(51(32-41)73-3)57(71)61-21-26-68-27-29-75-30-28-68/h9-11,14-16,31-37,40,43H,5-6,17-30H2,1-4H3,(H2,59,62)(H2,60,63)(H,61,71).
What are the key properties of 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 1009.23 g/mol, XLogP of 6.04, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 123729026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).