[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid

C25H30N6O4 — CID 146502523

IUPAC[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(COc2cncnc2-c2cnn(-c3ccc(N4CCOCC4)cc3)c2)CC1
InChIInChI=1S/C25H30N6O4/c32-25(33)29-20-3-1-18(2-4-20)16-35-23-14-26-17-27-24(23)19-13-28-31(15-19)22-7-5-21(6-8-22)30-9-11-34-12-10-30/h5-8,13-15,17-18,20,29H,1-4,9-12,16H2,(H,32,33)
InChIKeyKCPWQOVHLSEKFH-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.37
Rot. Bonds7

About [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid

[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid (PubChem CID 146502523) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
PubChem CID146502523
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(COc2cncnc2-c2cnn(-c3ccc(N4CCOCC4)cc3)c2)CC1
InChIInChI=1S/C25H30N6O4/c32-25(33)29-20-3-1-18(2-4-20)16-35-23-14-26-17-27-24(23)19-13-28-31(15-19)22-7-5-21(6-8-22)30-9-11-34-12-10-30/h5-8,13-15,17-18,20,29H,1-4,9-12,16H2,(H,32,33)
InChIKeyKCPWQOVHLSEKFH-UHFFFAOYSA-N
XLogP3.37
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid (CID 146502523) is [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(COc2cncnc2-c2cnn(-c3ccc(N4CCOCC4)cc3)c2)CC1.
What is the InChIKey of [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The InChIKey is KCPWQOVHLSEKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c32-25(33)29-20-3-1-18(2-4-20)16-35-23-14-26-17-27-24(23)19-13-28-31(15-19)22-7-5-21(6-8-22)30-9-11-34-12-10-30/h5-8,13-15,17-18,20,29H,1-4,9-12,16H2,(H,32,33).
What are the key properties of [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid has a molecular weight of 478.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 146502523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).