1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C25H32N6O2 — CID 135867288

IUPAC1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(c3ccc(CN4CCOCC4)cc3)C2)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C25H32N6O2/c32-25-22-14-26-31(21-4-2-1-3-5-21)24(22)27-23(28-25)19-16-30(17-19)20-8-6-18(7-9-20)15-29-10-12-33-13-11-29/h6-9,14,19,21H,1-5,10-13,15-17H2,(H,27,28,32)
InChIKeyXKLMZRQUODCIGX-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.06
Rot. Bonds5

About 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135867288) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135867288
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN(c3ccc(CN4CCOCC4)cc3)C2)nc2c1cnn2C1CCCCC1
InChIInChI=1S/C25H32N6O2/c32-25-22-14-26-31(21-4-2-1-3-5-21)24(22)27-23(28-25)19-16-30(17-19)20-8-6-18(7-9-20)15-29-10-12-33-13-11-29/h6-9,14,19,21H,1-5,10-13,15-17H2,(H,27,28,32)
InChIKeyXKLMZRQUODCIGX-UHFFFAOYSA-N
XLogP3.06
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135867288) is 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C2CN(c3ccc(CN4CCOCC4)cc3)C2)nc2c1cnn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XKLMZRQUODCIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c32-25-22-14-26-31(21-4-2-1-3-5-21)24(22)27-23(28-25)19-16-30(17-19)20-8-6-18(7-9-20)15-29-10-12-33-13-11-29/h6-9,14,19,21H,1-5,10-13,15-17H2,(H,27,28,32).
What are the key properties of 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 448.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135867288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).