N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine

C47H55FN20O — CID 144832562

IUPACN-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C5CN(CCCNc6ncnc(N7CCN(c8ncc(Cc9ccccc9)cn8)CC7)n6)CCO5)c4)n3)CC2)nc1
InChIInChI=1S/C47H55FN20O/c1-47(49,36-8-10-38(48)11-9-36)37-27-53-44(54-28-37)65-16-20-67(21-17-65)46-58-33-56-42(62-46)60-39-29-59-68(30-39)40-31-63(22-23-69-40)13-5-12-50-41-55-32-57-45(61-41)66-18-14-64(15-19-66)43-51-25-35(26-52-43)24-34-6-3-2-4-7-34/h2-4,6-11,25-30,32-33,40H,5,12-24,31,49H2,1H3,(H,50,55,57,61)(H,56,58,60,62)/t40?,47-/m0/s1
InChIKeyYDBGAGLYUDSJEU-JXWWBNQRSA-N
MW935.09 g/mol
LogP3.52
Rot. Bonds16

About N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine

N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 144832562) has the molecular formula C47H55FN20O and a molecular weight of 935.09 g/mol. Its IUPAC name is N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
PubChem CID144832562
Molecular FormulaC47H55FN20O
Molecular Weight935.09 g/mol
Exact Mass934.49
IUPAC NameN-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C5CN(CCCNc6ncnc(N7CCN(c8ncc(Cc9ccccc9)cn8)CC7)n6)CCO5)c4)n3)CC2)nc1
InChIInChI=1S/C47H55FN20O/c1-47(49,36-8-10-38(48)11-9-36)37-27-53-44(54-28-37)65-16-20-67(21-17-65)46-58-33-56-42(62-46)60-39-29-59-68(30-39)40-31-63(22-23-69-40)13-5-12-50-41-55-32-57-45(61-41)66-18-14-64(15-19-66)43-51-25-35(26-52-43)24-34-6-3-2-4-7-34/h2-4,6-11,25-30,32-33,40H,5,12-24,31,49H2,1H3,(H,50,55,57,61)(H,56,58,60,62)/t40?,47-/m0/s1
InChIKeyYDBGAGLYUDSJEU-JXWWBNQRSA-N
XLogP3.52
TPSA222.23 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.09
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

US10954216, Example 15
CID 142395452
4-(3-Fluoro-5-morpholinophenyl)-N-(4-(3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-1-yl)phenyl)pyrimidin-2-amine
CID 44627684
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728565
N-[3-fluoro-4-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155512402
N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155514147
N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155549310
6-(6-morpholin-4-yl-3-pyridinyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711891
4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)-N-pyridin-3-ylpyrimidin-2-amine
CID 155565334
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-amine
CID 162652232
N-cyclopentyl-4-[2-(4-fluorophenyl)-5-morpholin-4-ylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10139318
N-butyl-2-(4-fluorophenyl)-3-[2-(2-morpholinoethylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-7-amine
CID 5275695
3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyridin-7-amine
CID 5275696

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine (CID 144832562) is N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C5CN(CCCNc6ncnc(N7CCN(c8ncc(Cc9ccccc9)cn8)CC7)n6)CCO5)c4)n3)CC2)nc1.
What is the InChIKey of N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is YDBGAGLYUDSJEU-JXWWBNQRSA-N. The full InChI is InChI=1S/C47H55FN20O/c1-47(49,36-8-10-38(48)11-9-36)37-27-53-44(54-28-37)65-16-20-67(21-17-65)46-58-33-56-42(62-46)60-39-29-59-68(30-39)40-31-63(22-23-69-40)13-5-12-50-41-55-32-57-45(61-41)66-18-14-64(15-19-66)43-51-25-35(26-52-43)24-34-6-3-2-4-7-34/h2-4,6-11,25-30,32-33,40H,5,12-24,31,49H2,1H3,(H,50,55,57,61)(H,56,58,60,62)/t40?,47-/m0/s1.
What are the key properties of N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine?
N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 935.09 g/mol, XLogP of 3.52, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]morpholin-4-yl]propyl]-4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 144832562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).