3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C30H36N6O4S — CID 71268328

IUPAC3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(C)c(S(=O)(=O)N2C=CC2Oc2nccc(N3CCC4(CCN(c5ccncc5)CC4)CC3)n2)c(C)c1
InChIInChI=1S/C30H36N6O4S/c1-22-20-25(39-3)21-23(2)28(22)41(37,38)36-15-7-27(36)40-29-32-14-6-26(33-29)35-18-10-30(11-19-35)8-16-34(17-9-30)24-4-12-31-13-5-24/h4-7,12-15,20-21,27H,8-11,16-19H2,1-3H3
InChIKeyBQPWMDGEZZJHJK-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.31
Rot. Bonds7

About 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 71268328) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID71268328
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC Name3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(C)c(S(=O)(=O)N2C=CC2Oc2nccc(N3CCC4(CCN(c5ccncc5)CC4)CC3)n2)c(C)c1
InChIInChI=1S/C30H36N6O4S/c1-22-20-25(39-3)21-23(2)28(22)41(37,38)36-15-7-27(36)40-29-32-14-6-26(33-29)35-18-10-30(11-19-35)8-16-34(17-9-30)24-4-12-31-13-5-24/h4-7,12-15,20-21,27H,8-11,16-19H2,1-3H3
InChIKeyBQPWMDGEZZJHJK-UHFFFAOYSA-N
XLogP4.31
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane with MolForge

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Related Compounds

4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
CID 46207164
[7-(4-methoxy-2,6-dimethylphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 59483795
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]pyrimidine
CID 46207004
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide
CID 46207189
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 58101768
3-(6-chloropyrimidin-4-yl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 59401695
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 59597561
N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 123981059
N-(4-methoxy-2-methylphenyl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetamide
CID 53189262
3-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde
CID 87478699
2-methoxy-4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 121161640

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 71268328) is 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is COc1cc(C)c(S(=O)(=O)N2C=CC2Oc2nccc(N3CCC4(CCN(c5ccncc5)CC4)CC3)n2)c(C)c1.
What is the InChIKey of 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is BQPWMDGEZZJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-22-20-25(39-3)21-23(2)28(22)41(37,38)36-15-7-27(36)40-29-32-14-6-26(33-29)35-18-10-30(11-19-35)8-16-34(17-9-30)24-4-12-31-13-5-24/h4-7,12-15,20-21,27H,8-11,16-19H2,1-3H3.
What are the key properties of 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 576.72 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2H-azet-2-yl]oxy]pyrimidin-4-yl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 71268328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).