propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H33N5O5 — CID 53258244

IUPACpropan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(OC4CCC5(CC4)OCCCO5)ncnc32)CC1
InChIInChI=1S/C23H33N5O5/c1-16(2)32-22(29)27-10-6-17(7-11-27)28-20-19(14-26-28)21(25-15-24-20)33-18-4-8-23(9-5-18)30-12-3-13-31-23/h14-18H,3-13H2,1-2H3
InChIKeyOLFWPBUKPCNWLD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.46
Rot. Bonds4

About propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 53258244) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID53258244
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Namepropan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(OC4CCC5(CC4)OCCCO5)ncnc32)CC1
InChIInChI=1S/C23H33N5O5/c1-16(2)32-22(29)27-10-6-17(7-11-27)28-20-19(14-26-28)21(25-15-24-20)33-18-4-8-23(9-5-18)30-12-3-13-31-23/h14-18H,3-13H2,1-2H3
InChIKeyOLFWPBUKPCNWLD-UHFFFAOYSA-N
XLogP3.46
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 53258244) is propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(OC4CCC5(CC4)OCCCO5)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OLFWPBUKPCNWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-16(2)32-22(29)27-10-6-17(7-11-27)28-20-19(14-26-28)21(25-15-24-20)33-18-4-8-23(9-5-18)30-12-3-13-31-23/h14-18H,3-13H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53258244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).