propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H31N5O5 — CID 58415045

IUPACpropan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(Nc2ccc(C)nc2C)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C
InChIInChI=1S/C23H31N5O5/c1-13(2)32-23(29)28-16-8-18(9-17(28)11-31-10-16)33-22-20(30-5)21(24-12-25-22)27-19-7-6-14(3)26-15(19)4/h6-7,12-13,16-18H,8-11H2,1-5H3,(H,24,25,27)
InChIKeyCVDWAJABJNHXDQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.40
Rot. Bonds6

About propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58415045) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58415045
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Namepropan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(Nc2ccc(C)nc2C)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C
InChIInChI=1S/C23H31N5O5/c1-13(2)32-23(29)28-16-8-18(9-17(28)11-31-10-16)33-22-20(30-5)21(24-12-25-22)27-19-7-6-14(3)26-15(19)4/h6-7,12-13,16-18H,8-11H2,1-5H3,(H,24,25,27)
InChIKeyCVDWAJABJNHXDQ-UHFFFAOYSA-N
XLogP3.40
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11613117
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11648576
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11547948
propan-2-yl 4-[5-methoxy-6-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11503815
2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 157308426
aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium
CID 143605902
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
5-methoxy-N-(2-methyl-6-methylsulfonyl-3-pyridinyl)-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(hydroxymethyl)-4-methyl-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87898232
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11497516

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58415045) is propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1c(Nc2ccc(C)nc2C)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CVDWAJABJNHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-13(2)32-23(29)28-16-8-18(9-17(28)11-31-10-16)33-22-20(30-5)21(24-12-25-22)27-19-7-6-14(3)26-15(19)4/h6-7,12-13,16-18H,8-11H2,1-5H3,(H,24,25,27).
What are the key properties of propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58415045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).