N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide

C62H87N13O5 — CID 177054245

IUPACN-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
SMILESCCCCCCN(CC)c1cc(C(C)NC(=O)c2ccc(N3CCOCC3)cc2)nc(C#CCN2CCCN(CC#Cc3nc([C@H](C)NC(=O)c4ccc(N5CCOCC5)cc4)cc(N(CCCCCC)[C@@H](C)C(=O)NC)n3)C2)n1
InChIInChI=1S/C62H87N13O5/c1-8-11-13-15-34-72(10-3)58-44-54(47(4)64-61(77)50-22-26-52(27-23-50)73-36-40-79-41-37-73)66-56(68-58)20-17-30-70-32-19-33-71(46-70)31-18-21-57-67-55(45-59(69-57)75(35-16-14-12-9-2)49(6)60(76)63-7)48(5)65-62(78)51-24-28-53(29-25-51)74-38-42-80-43-39-74/h22-29,44-45,47-49H,8-16,19,30-43,46H2,1-7H3,(H,63,76)(H,64,77)(H,65,78)/t47?,48-,49-/m0/s1
InChIKeyHLUXBKKYHGUAFV-GWNUAKRESA-N
MW1094.46 g/mol
LogP7.22
Rot. Bonds25

About N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide

N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide (PubChem CID 177054245) has the molecular formula C62H87N13O5 and a molecular weight of 1094.46 g/mol. Its IUPAC name is N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
PubChem CID177054245
Molecular FormulaC62H87N13O5
Molecular Weight1094.46 g/mol
Exact Mass1093.70
IUPAC NameN-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide
SMILESCCCCCCN(CC)c1cc(C(C)NC(=O)c2ccc(N3CCOCC3)cc2)nc(C#CCN2CCCN(CC#Cc3nc([C@H](C)NC(=O)c4ccc(N5CCOCC5)cc4)cc(N(CCCCCC)[C@@H](C)C(=O)NC)n3)C2)n1
InChIInChI=1S/C62H87N13O5/c1-8-11-13-15-34-72(10-3)58-44-54(47(4)64-61(77)50-22-26-52(27-23-50)73-36-40-79-41-37-73)66-56(68-58)20-17-30-70-32-19-33-71(46-70)31-18-21-57-67-55(45-59(69-57)75(35-16-14-12-9-2)49(6)60(76)63-7)48(5)65-62(78)51-24-28-53(29-25-51)74-38-42-80-43-39-74/h22-29,44-45,47-49H,8-16,19,30-43,46H2,1-7H3,(H,63,76)(H,64,77)(H,65,78)/t47?,48-,49-/m0/s1
InChIKeyHLUXBKKYHGUAFV-GWNUAKRESA-N
XLogP7.22
TPSA176.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.46
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide with MolForge

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Related Compounds

2-[[1-[2-[3-[4-[ethyl(hexyl)amino]-6-[1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynoxy]ethyl]piperidin-4-yl]amino]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;N-methylformamide
CID 177054578
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylbenzamide
CID 92674988
3,4-dichloro-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 48663587
4-(diethylamino)-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 7929088
2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561081
N-[(1S)-1-(4-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 94018845
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
5-morpholin-4-yl-N-propan-2-ylpyridine-3-carboxamide
CID 109223170
N-butan-2-yl-5-morpholin-4-ylpyridine-3-carboxamide
CID 109225123
4-methyl-3-morpholin-4-yl-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 46977369
N-[(2R)-5-(diethylamino)pentan-2-yl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 94813287

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide (CID 177054245) is N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide is CCCCCCN(CC)c1cc(C(C)NC(=O)c2ccc(N3CCOCC3)cc2)nc(C#CCN2CCCN(CC#Cc3nc([C@H](C)NC(=O)c4ccc(N5CCOCC5)cc4)cc(N(CCCCCC)[C@@H](C)C(=O)NC)n3)C2)n1.
What is the InChIKey of N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
The InChIKey is HLUXBKKYHGUAFV-GWNUAKRESA-N. The full InChI is InChI=1S/C62H87N13O5/c1-8-11-13-15-34-72(10-3)58-44-54(47(4)64-61(77)50-22-26-52(27-23-50)73-36-40-79-41-37-73)66-56(68-58)20-17-30-70-32-19-33-71(46-70)31-18-21-57-67-55(45-59(69-57)75(35-16-14-12-9-2)49(6)60(76)63-7)48(5)65-62(78)51-24-28-53(29-25-51)74-38-42-80-43-39-74/h22-29,44-45,47-49H,8-16,19,30-43,46H2,1-7H3,(H,63,76)(H,64,77)(H,65,78)/t47?,48-,49-/m0/s1.
What are the key properties of N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide?
N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide has a molecular weight of 1094.46 g/mol, XLogP of 7.22, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[ethyl(hexyl)amino]-2-[3-[3-[3-[4-[hexyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-[(1S)-1-[(4-morpholin-4-ylbenzoyl)amino]ethyl]pyrimidin-2-yl]prop-2-ynyl]-1,3-diazinan-1-yl]prop-1-ynyl]pyrimidin-4-yl]ethyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 177054245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).