1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol

C23H33N5OS — CID 70997616

IUPAC1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol
SMILESCC(O)C1CC=C(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)S1
InChIInChI=1S/C23H33N5OS/c1-15(29)21-13-12-18(30-21)14-24-16-8-10-17(11-9-16)25-23-26-20-7-5-4-6-19(20)22(27-23)28(2)3/h4-7,12,15-17,21,24,29H,8-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyIRXRWDDUVYBQEN-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.78
Rot. Bonds7

About 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol

1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol (PubChem CID 70997616) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol
PubChem CID70997616
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol
SMILESCC(O)C1CC=C(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)S1
InChIInChI=1S/C23H33N5OS/c1-15(29)21-13-12-18(30-21)14-24-16-8-10-17(11-9-16)25-23-26-20-7-5-4-6-19(20)22(27-23)28(2)3/h4-7,12,15-17,21,24,29H,8-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyIRXRWDDUVYBQEN-UHFFFAOYSA-N
XLogP3.78
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol (CID 70997616) is 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol is CC(O)C1CC=C(CNC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)S1.
What is the InChIKey of 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol?
The InChIKey is IRXRWDDUVYBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-15(29)21-13-12-18(30-21)14-24-16-8-10-17(11-9-16)25-23-26-20-7-5-4-6-19(20)22(27-23)28(2)3/h4-7,12,15-17,21,24,29H,8-11,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol?
1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol has a molecular weight of 427.62 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]methyl]-2,3-dihydrothiophen-2-yl]ethanol is sourced from PubChem (CID 70997616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).