1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one

C29H40N4OS — CID 142228549

IUPAC1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one
SMILESCN(C)c1nc(NCC2CCC(CCCC(=O)CCCCc3cccs3)CC2)nc2ccccc12
InChIInChI=1S/C29H40N4OS/c1-33(2)28-26-14-5-6-15-27(26)31-29(32-28)30-21-23-18-16-22(17-19-23)9-7-11-24(34)10-3-4-12-25-13-8-20-35-25/h5-6,8,13-15,20,22-23H,3-4,7,9-12,16-19,21H2,1-2H3,(H,30,31,32)
InChIKeyDPKWUOQBFBEMGH-UHFFFAOYSA-N
MW492.73 g/mol
LogP7.13
Rot. Bonds13

About 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one

1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one (PubChem CID 142228549) has the molecular formula C29H40N4OS and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one.

Molecular Properties

Compound Name1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one
PubChem CID142228549
Molecular FormulaC29H40N4OS
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one
SMILESCN(C)c1nc(NCC2CCC(CCCC(=O)CCCCc3cccs3)CC2)nc2ccccc12
InChIInChI=1S/C29H40N4OS/c1-33(2)28-26-14-5-6-15-27(26)31-29(32-28)30-21-23-18-16-22(17-19-23)9-7-11-24(34)10-3-4-12-25-13-8-20-35-25/h5-6,8,13-15,20,22-23H,3-4,7,9-12,16-19,21H2,1-2H3,(H,30,31,32)
InChIKeyDPKWUOQBFBEMGH-UHFFFAOYSA-N
XLogP7.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one?
The IUPAC name of 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one (CID 142228549) is 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one.
What is the SMILES notation for 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one?
The canonical SMILES for 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one is CN(C)c1nc(NCC2CCC(CCCC(=O)CCCCc3cccs3)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one?
The InChIKey is DPKWUOQBFBEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4OS/c1-33(2)28-26-14-5-6-15-27(26)31-29(32-28)30-21-23-18-16-22(17-19-23)9-7-11-24(34)10-3-4-12-25-13-8-20-35-25/h5-6,8,13-15,20,22-23H,3-4,7,9-12,16-19,21H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one?
1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one has a molecular weight of 492.73 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-8-thiophen-2-yloctan-4-one is sourced from PubChem (CID 142228549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).