N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C32H39N7O2 — CID 71472944

IUPACN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Cn2cc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1
InChIInChI=1S/C32H39N7O2/c1-32(2,3)26-10-8-24(9-11-26)22-39-23-25(27-6-4-5-7-28(27)39)21-33-36-29-20-30(37-12-16-40-17-13-37)35-31(34-29)38-14-18-41-19-15-38/h4-11,20-21,23H,12-19,22H2,1-3H3,(H,34,35,36)/b33-21+
InChIKeyIKHHMOXPEJEBBH-QNKGDIEWSA-N
MW553.71 g/mol
LogP4.90
Rot. Bonds7

About N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 71472944) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID71472944
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC NameN-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Cn2cc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1
InChIInChI=1S/C32H39N7O2/c1-32(2,3)26-10-8-24(9-11-26)22-39-23-25(27-6-4-5-7-28(27)39)21-33-36-29-20-30(37-12-16-40-17-13-37)35-31(34-29)38-14-18-41-19-15-38/h4-11,20-21,23H,12-19,22H2,1-3H3,(H,34,35,36)/b33-21+
InChIKeyIKHHMOXPEJEBBH-QNKGDIEWSA-N
XLogP4.90
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 70687009
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
N-[(Z)-(4-methylphenyl)methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 6252798
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126213113
4-bromo-2-[[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2852856
N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 4273453
4-[(E)-[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135501770
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
N-[[4-(diethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 2850296
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3459854

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 71472944) is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is CC(C)(C)c1ccc(Cn2cc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is IKHHMOXPEJEBBH-QNKGDIEWSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-32(2,3)26-10-8-24(9-11-26)22-39-23-25(27-6-4-5-7-28(27)39)21-33-36-29-20-30(37-12-16-40-17-13-37)35-31(34-29)38-14-18-41-19-15-38/h4-11,20-21,23H,12-19,22H2,1-3H3,(H,34,35,36)/b33-21+.
What are the key properties of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine has a molecular weight of 553.71 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71472944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).