4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C26H29ClN8O — CID 121396933

IUPAC4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESClc1nc(N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCOCC4)n3n2)c2ccccc2n1
InChIInChI=1S/C26H29ClN8O/c27-26-28-19-7-2-1-6-18(19)25(30-26)34-11-4-3-8-21(34)20-16-23-29-22(32-9-5-10-32)17-24(35(23)31-20)33-12-14-36-15-13-33/h1-2,6-7,16-17,21H,3-5,8-15H2
InChIKeyVBUNSAKPMDFOSS-UHFFFAOYSA-N
MW505.03 g/mol
LogP4.10
Rot. Bonds4

About 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 121396933) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID121396933
Molecular FormulaC26H29ClN8O
Molecular Weight505.03 g/mol
Exact Mass504.22
IUPAC Name4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESClc1nc(N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCOCC4)n3n2)c2ccccc2n1
InChIInChI=1S/C26H29ClN8O/c27-26-28-19-7-2-1-6-18(19)25(30-26)34-11-4-3-8-21(34)20-16-23-29-22(32-9-5-10-32)17-24(35(23)31-20)33-12-14-36-15-13-33/h1-2,6-7,16-17,21H,3-5,8-15H2
InChIKeyVBUNSAKPMDFOSS-UHFFFAOYSA-N
XLogP4.10
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 121396933) is 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is Clc1nc(N2CCCCC2c2cc3nc(N4CCC4)cc(N4CCOCC4)n3n2)c2ccccc2n1.
What is the InChIKey of 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is VBUNSAKPMDFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c27-26-28-19-7-2-1-6-18(19)25(30-26)34-11-4-3-8-21(34)20-16-23-29-22(32-9-5-10-32)17-24(35(23)31-20)33-12-14-36-15-13-33/h1-2,6-7,16-17,21H,3-5,8-15H2.
What are the key properties of 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 505.03 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidin-1-yl)-2-[1-(2-chloroquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 121396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).