N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

C30H32N6OS — CID 70687009

IUPACN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1
InChIInChI=1S/C30H32N6OS/c1-30(2,3)23-10-8-21(9-11-23)19-36-20-22(24-6-4-5-7-26(24)36)18-31-34-29-32-25-12-17-38-27(25)28(33-29)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,32,33,34)/b31-18+
InChIKeyQXRQXPBVPSBMGN-FDAWAROLSA-N
MW524.69 g/mol
LogP6.27
Rot. Bonds6

About N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70687009) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID70687009
Molecular FormulaC30H32N6OS
Molecular Weight524.69 g/mol
Exact Mass524.24
IUPAC NameN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1
InChIInChI=1S/C30H32N6OS/c1-30(2,3)23-10-8-21(9-11-23)19-36-20-22(24-6-4-5-7-26(24)36)18-31-34-29-32-25-12-17-38-27(25)28(33-29)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,32,33,34)/b31-18+
InChIKeyQXRQXPBVPSBMGN-FDAWAROLSA-N
XLogP6.27
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 71472944
1-[(1-benzylindol-3-yl)methyl]-2-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)hydrazine
CID 141384311
2-[2-[(2E)-2-[[1-[(2,3-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 70697423
1-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-2-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)hydrazine
CID 141384288
N-[(E)-(4-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 71557963
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1276386
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126213113
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 3708342
4-N,4-N-diethyl-6-(4-methylpiperazin-1-yl)-2-N-[(E)-[1-[(4-prop-1-en-2-ylphenyl)methyl]indol-3-yl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 71534677
N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 4288083
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]pyridin-4-amine
CID 21208933
4-[2-(2-methylbenzimidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593144

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70687009) is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is CC(C)(C)c1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is QXRQXPBVPSBMGN-FDAWAROLSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-30(2,3)23-10-8-21(9-11-23)19-36-20-22(24-6-4-5-7-26(24)36)18-31-34-29-32-25-12-17-38-27(25)28(33-29)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,32,33,34)/b31-18+.
What are the key properties of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 524.69 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70687009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).