2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C26H33N5S — CID 157417375

IUPAC2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3csc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C25H29N5S.CH4/c1-30(2)24-21-8-3-5-9-22(21)28-25(29-24)27-19-13-11-18(12-14-19)26-15-17-16-31-23-10-6-4-7-20(17)23;/h3-10,16,18-19,26H,11-15H2,1-2H3,(H,27,28,29);1H4
InChIKeyBOZWRTKJXBHSLF-UHFFFAOYSA-N
MW447.65 g/mol
LogP6.06
Rot. Bonds6

About 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 157417375) has the molecular formula C26H33N5S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID157417375
Molecular FormulaC26H33N5S
Molecular Weight447.65 g/mol
Exact Mass447.25
IUPAC Name2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3csc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C25H29N5S.CH4/c1-30(2)24-21-8-3-5-9-22(21)28-25(29-24)27-19-13-11-18(12-14-19)26-15-17-16-31-23-10-6-4-7-20(17)23;/h3-10,16,18-19,26H,11-15H2,1-2H3,(H,27,28,29);1H4
InChIKeyBOZWRTKJXBHSLF-UHFFFAOYSA-N
XLogP6.06
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane with MolForge

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Related Compounds

2-N-[3-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 11281874
4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
CID 160509911
2-N-[4-[(4-aminophenyl)methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376623
2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159845380
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol
CID 70997616
2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 162072200
2-N-[4-[[2-(5-bromothiophen-2-yl)-2,3-dihydrothiophen-5-yl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 70997618
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
N-[(2-chlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68959773
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 157417375) is 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(NCc3csc4ccccc34)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is BOZWRTKJXBHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S.CH4/c1-30(2)24-21-8-3-5-9-22(21)28-25(29-24)27-19-13-11-18(12-14-19)26-15-17-16-31-23-10-6-4-7-20(17)23;/h3-10,16,18-19,26H,11-15H2,1-2H3,(H,27,28,29);1H4.
What are the key properties of 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 447.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 157417375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).