2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde

C23H31FN6O3 — CID 87885896

IUPAC2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
SMILESCCN(CC)C(C=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1
InChIInChI=1S/C23H31FN6O3/c1-4-29(5-2)20(14-31)30-10-8-16(9-11-30)27-23-26-13-18(22(25)28-23)21(32)17-12-15(24)6-7-19(17)33-3/h6-7,12-14,16,20H,4-5,8-11H2,1-3H3,(H3,25,26,27,28)
InChIKeyYRXQOQWUKYIBPL-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.18
Rot. Bonds10

About 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde

2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde (PubChem CID 87885896) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde.

Molecular Properties

Compound Name2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
PubChem CID87885896
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
SMILESCCN(CC)C(C=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1
InChIInChI=1S/C23H31FN6O3/c1-4-29(5-2)20(14-31)30-10-8-16(9-11-30)27-23-26-13-18(22(25)28-23)21(32)17-12-15(24)6-7-19(17)33-3/h6-7,12-14,16,20H,4-5,8-11H2,1-3H3,(H3,25,26,27,28)
InChIKeyYRXQOQWUKYIBPL-UHFFFAOYSA-N
XLogP2.18
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde?
The IUPAC name of 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde (CID 87885896) is 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde.
What is the SMILES notation for 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde?
The canonical SMILES for 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde is CCN(CC)C(C=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.
What is the InChIKey of 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde?
The InChIKey is YRXQOQWUKYIBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-4-29(5-2)20(14-31)30-10-8-16(9-11-30)27-23-26-13-18(22(25)28-23)21(32)17-12-15(24)6-7-19(17)33-3/h6-7,12-14,16,20H,4-5,8-11H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde?
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde has a molecular weight of 458.54 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde is sourced from PubChem (CID 87885896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).