2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

About 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (PubChem CID 176924728) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

Molecular Properties

Compound Name	2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
PubChem CID	176924728
Molecular Formula	C28H31FN6O3
Molecular Weight	518.59 g/mol
Exact Mass	518.24
IUPAC Name	2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
SMILES	CN(C)CC1NCCc2nccc(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C=O)C4)c21
InChI	InChI=1S/C28H31FN6O3/c1-34(2)13-22-26-21(5-7-32-22)31-8-6-24(26)37-20-10-28(11-20)15-35(16-28)27-25(12-30-17-33-27)38-23-4-3-19(29)9-18(23)14-36/h3-4,6,8-9,12,14,17,20,22,32H,5,7,10-11,13,15-16H2,1-2H3
InChIKey	CCKHKKDPWUSPNZ-UHFFFAOYSA-N
XLogP	3.41
TPSA	92.71 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The IUPAC name of 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (CID 176924728) is 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

What is the SMILES notation for 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The canonical SMILES for 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is CN(C)CC1NCCc2nccc(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C=O)C4)c21.

What is the InChIKey of 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The InChIKey is CCKHKKDPWUSPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-34(2)13-22-26-21(5-7-32-22)31-8-6-24(26)37-20-10-28(11-20)15-35(16-28)27-25(12-30-17-33-27)38-23-4-3-19(29)9-18(23)14-36/h3-4,6,8-9,12,14,17,20,22,32H,5,7,10-11,13,15-16H2,1-2H3.

What are the key properties of 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde has a molecular weight of 518.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is sourced from PubChem (CID 176924728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).