methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate

C23H27N5O2 — CID 130446798

IUPACmethyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1
InChIInChI=1S/C23H27N5O2/c1-28(2)19-7-5-18(6-8-19)27-22-20-11-15(4-9-21(20)25-14-26-22)16-10-17(13-24-12-16)23(29)30-3/h4,9-14,18-19H,5-8H2,1-3H3,(H,25,26,27)
InChIKeyWSVQIDZNTHEDEH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.76
Rot. Bonds5

About methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate

methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate (PubChem CID 130446798) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
PubChem CID130446798
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Namemethyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1
InChIInChI=1S/C23H27N5O2/c1-28(2)19-7-5-18(6-8-19)27-22-20-11-15(4-9-21(20)25-14-26-22)16-10-17(13-24-12-16)23(29)30-3/h4,9-14,18-19H,5-8H2,1-3H3,(H,25,26,27)
InChIKeyWSVQIDZNTHEDEH-UHFFFAOYSA-N
XLogP3.76
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate (CID 130446798) is methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1.
What is the InChIKey of methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate?
The InChIKey is WSVQIDZNTHEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-28(2)19-7-5-18(6-8-19)27-22-20-11-15(4-9-21(20)25-14-26-22)16-10-17(13-24-12-16)23(29)30-3/h4,9-14,18-19H,5-8H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate?
methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 130446798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).