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

C22H29N5O4 — CID 122194339

IUPACpropan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1ncccc1Nc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C22H29N5O4/c1-13(2)30-22(28)27-8-16-10-29-11-17(9-27)19(16)31-21-14(3)20(24-12-25-21)26-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3,(H,24,25,26)
InChIKeyXJWSKHPCAXUEOL-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.10
Rot. Bonds5

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

propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 122194339) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID122194339
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Namepropan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCc1ncccc1Nc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIInChI=1S/C22H29N5O4/c1-13(2)30-22(28)27-8-16-10-29-11-17(9-27)19(16)31-21-14(3)20(24-12-25-21)26-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3,(H,24,25,26)
InChIKeyXJWSKHPCAXUEOL-UHFFFAOYSA-N
XLogP3.10
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 122194339) is propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is Cc1ncccc1Nc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C.
What is the InChIKey of propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is XJWSKHPCAXUEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-13(2)30-22(28)27-8-16-10-29-11-17(9-27)19(16)31-21-14(3)20(24-12-25-21)26-18-6-5-7-23-15(18)4/h5-7,12-13,16-17,19H,8-11H2,1-4H3,(H,24,25,26).
What are the key properties of propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 122194339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).