N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine

C45H42N12OS — CID 123560276

IUPACN'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine
SMILESCc1nc(NCCCN(C)c2ccccc2)cc(-c2cc(Cc3nc(NC(C)c4cccc(-n5cnnn5)c4)cc(-c4ccc5occ(C)c5c4)n3)c3ncsc3c2)n1
InChIInChI=1S/C45H42N12OS/c1-28-25-58-40-15-14-32(20-37(28)40)38-24-44(49-29(2)31-10-8-13-36(19-31)57-26-48-54-55-57)53-43(52-38)22-34-18-33(21-41-45(34)47-27-59-41)39-23-42(51-30(3)50-39)46-16-9-17-56(4)35-11-6-5-7-12-35/h5-8,10-15,18-21,23-27,29H,9,16-17,22H2,1-4H3,(H,46,50,51)(H,49,52,53)
InChIKeyFZMIFHGSVJYKNO-UHFFFAOYSA-N
MW798.98 g/mol
LogP9.25
Rot. Bonds14

About N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine

N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine (PubChem CID 123560276) has the molecular formula C45H42N12OS and a molecular weight of 798.98 g/mol. Its IUPAC name is N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine
PubChem CID123560276
Molecular FormulaC45H42N12OS
Molecular Weight798.98 g/mol
Exact Mass798.33
IUPAC NameN'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine
SMILESCc1nc(NCCCN(C)c2ccccc2)cc(-c2cc(Cc3nc(NC(C)c4cccc(-n5cnnn5)c4)cc(-c4ccc5occ(C)c5c4)n3)c3ncsc3c2)n1
InChIInChI=1S/C45H42N12OS/c1-28-25-58-40-15-14-32(20-37(28)40)38-24-44(49-29(2)31-10-8-13-36(19-31)57-26-48-54-55-57)53-43(52-38)22-34-18-33(21-41-45(34)47-27-59-41)39-23-42(51-30(3)50-39)46-16-9-17-56(4)35-11-6-5-7-12-35/h5-8,10-15,18-21,23-27,29H,9,16-17,22H2,1-4H3,(H,46,50,51)(H,49,52,53)
InChIKeyFZMIFHGSVJYKNO-UHFFFAOYSA-N
XLogP9.25
TPSA148.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70977646
N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123747281
Tert-butyl 3-[[3-[1-[[2-[[6-[6-[1-(2-methoxy-4-pyridinyl)ethylamino]-2-methylpyrimidin-4-yl]-1,3-benzothiazol-4-yl]methyl]-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]methyl]piperidine-1-carboxylate
CID 144468504
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine;N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine;molecular hydrogen
CID 144468600
1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-5-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
CID 144468932
2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine
CID 159367613
2-methyl-6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-ylimidazo[1,2-a]pyridine;4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 160342194
6-(4-Carbazol-9-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 171756608
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2-methyl-4-pyridinyl)phenyl]ethyl]pyrimidin-4-amine;5-[(1S)-1-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 175167680

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine (CID 123560276) is N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine is Cc1nc(NCCCN(C)c2ccccc2)cc(-c2cc(Cc3nc(NC(C)c4cccc(-n5cnnn5)c4)cc(-c4ccc5occ(C)c5c4)n3)c3ncsc3c2)n1.
What is the InChIKey of N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine?
The InChIKey is FZMIFHGSVJYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N12OS/c1-28-25-58-40-15-14-32(20-37(28)40)38-24-44(49-29(2)31-10-8-13-36(19-31)57-26-48-54-55-57)53-43(52-38)22-34-18-33(21-41-45(34)47-27-59-41)39-23-42(51-30(3)50-39)46-16-9-17-56(4)35-11-6-5-7-12-35/h5-8,10-15,18-21,23-27,29H,9,16-17,22H2,1-4H3,(H,46,50,51)(H,49,52,53).
What are the key properties of N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine?
N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine has a molecular weight of 798.98 g/mol, XLogP of 9.25, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 123560276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).