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

C22H27N5O2S — CID 121254890

IUPAC1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1
InChIInChI=1S/C22H27N5O2S/c1-23-17-5-7-18(8-6-17)27(2)22-20-11-15(4-9-21(20)25-14-26-22)16-10-19(13-24-12-16)30(3,28)29/h4,9-14,17-18,23H,5-8H2,1-3H3
InChIKeyZWZRDVLMBUPXRY-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.06
Rot. Bonds5

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

1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine (PubChem CID 121254890) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
PubChem CID121254890
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1
InChIInChI=1S/C22H27N5O2S/c1-23-17-5-7-18(8-6-17)27(2)22-20-11-15(4-9-21(20)25-14-26-22)16-10-19(13-24-12-16)30(3,28)29/h4,9-14,17-18,23H,5-8H2,1-3H3
InChIKeyZWZRDVLMBUPXRY-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine (CID 121254890) is 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine is CNC1CCC(N(C)c2ncnc3ccc(-c4cncc(S(C)(=O)=O)c4)cc23)CC1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is ZWZRDVLMBUPXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-23-17-5-7-18(8-6-17)27(2)22-20-11-15(4-9-21(20)25-14-26-22)16-10-19(13-24-12-16)30(3,28)29/h4,9-14,17-18,23H,5-8H2,1-3H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine?
1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 425.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 121254890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).