propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C21H25N5O3 — CID 44621891

IUPACpropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Oc1ncnc2c1ccn2C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H25N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)26-12-8-17-19(26)23-13-24-20(17)29-18-5-4-9-22-15(18)3/h4-5,8-9,12-14,16H,6-7,10-11H2,1-3H3
InChIKeyXKISUTKFWIBIEQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.11
Rot. Bonds4

About propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 44621891) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID44621891
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Namepropan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1ncccc1Oc1ncnc2c1ccn2C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H25N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)26-12-8-17-19(26)23-13-24-20(17)29-18-5-4-9-22-15(18)3/h4-5,8-9,12-14,16H,6-7,10-11H2,1-3H3
InChIKeyXKISUTKFWIBIEQ-UHFFFAOYSA-N
XLogP4.11
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 44621891) is propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1ncccc1Oc1ncnc2c1ccn2C1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is XKISUTKFWIBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)26-12-8-17-19(26)23-13-24-20(17)29-18-5-4-9-22-15(18)3/h4-5,8-9,12-14,16H,6-7,10-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44621891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).