4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one

C22H28N6O3 — CID 171622770

IUPAC4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(-n3oc4ncnc(NC5CCC(O)CC5)c4c3=O)cc2)CC1
InChIInChI=1S/C22H28N6O3/c1-26-10-12-27(13-11-26)16-4-6-17(7-5-16)28-22(30)19-20(23-14-24-21(19)31-28)25-15-2-8-18(29)9-3-15/h4-7,14-15,18,29H,2-3,8-13H2,1H3,(H,23,24,25)
InChIKeyALVFNMBBLUKYRA-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.84
Rot. Bonds4

About 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one

4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one (PubChem CID 171622770) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
PubChem CID171622770
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(-n3oc4ncnc(NC5CCC(O)CC5)c4c3=O)cc2)CC1
InChIInChI=1S/C22H28N6O3/c1-26-10-12-27(13-11-26)16-4-6-17(7-5-16)28-22(30)19-20(23-14-24-21(19)31-28)25-15-2-8-18(29)9-3-15/h4-7,14-15,18,29H,2-3,8-13H2,1H3,(H,23,24,25)
InChIKeyALVFNMBBLUKYRA-UHFFFAOYSA-N
XLogP1.84
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

CID 171622580
CID 171622580
CID 171622769
CID 171622769

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one (CID 171622770) is 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one is CN1CCN(c2ccc(-n3oc4ncnc(NC5CCC(O)CC5)c4c3=O)cc2)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?
The InChIKey is ALVFNMBBLUKYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-26-10-12-27(13-11-26)16-4-6-17(7-5-16)28-22(30)19-20(23-14-24-21(19)31-28)25-15-2-8-18(29)9-3-15/h4-7,14-15,18,29H,2-3,8-13H2,1H3,(H,23,24,25).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?
4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one has a molecular weight of 424.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one is sourced from PubChem (CID 171622770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).