4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine

C22H27N5O2S — CID 130446877

IUPAC4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1
InChIInChI=1S/C22H27N5O2S/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(13-23-12-16)30(3,28)29/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26)
InChIKeyBOMWNHYIOSIXAS-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.38
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine (PubChem CID 130446877) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
PubChem CID130446877
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1
InChIInChI=1S/C22H27N5O2S/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(13-23-12-16)30(3,28)29/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26)
InChIKeyBOMWNHYIOSIXAS-UHFFFAOYSA-N
XLogP3.38
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine (CID 130446877) is 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is BOMWNHYIOSIXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(13-23-12-16)30(3,28)29/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26).
What are the key properties of 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 425.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 130446877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).