4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde

C19H25N5O2 — CID 167021914

IUPAC4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde
SMILESNc1ncc(C2CCCOC2)c2nc(NC3CCC(C=O)CC3)ncc12
InChIInChI=1S/C19H25N5O2/c20-18-16-9-22-19(23-14-5-3-12(10-25)4-6-14)24-17(16)15(8-21-18)13-2-1-7-26-11-13/h8-10,12-14H,1-7,11H2,(H2,20,21)(H,22,23,24)
InChIKeyITFFMSMSGFSBSB-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.67
Rot. Bonds4

About 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde

4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde (PubChem CID 167021914) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde
PubChem CID167021914
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde
SMILESNc1ncc(C2CCCOC2)c2nc(NC3CCC(C=O)CC3)ncc12
InChIInChI=1S/C19H25N5O2/c20-18-16-9-22-19(23-14-5-3-12(10-25)4-6-14)24-17(16)15(8-21-18)13-2-1-7-26-11-13/h8-10,12-14H,1-7,11H2,(H2,20,21)(H,22,23,24)
InChIKeyITFFMSMSGFSBSB-UHFFFAOYSA-N
XLogP2.67
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde (CID 167021914) is 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde is Nc1ncc(C2CCCOC2)c2nc(NC3CCC(C=O)CC3)ncc12.
What is the InChIKey of 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde?
The InChIKey is ITFFMSMSGFSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c20-18-16-9-22-19(23-14-5-3-12(10-25)4-6-14)24-17(16)15(8-21-18)13-2-1-7-26-11-13/h8-10,12-14H,1-7,11H2,(H2,20,21)(H,22,23,24).
What are the key properties of 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde?
4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde has a molecular weight of 355.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-8-(oxan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 167021914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).