4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid

C30H39F2N7O3 — CID 139463465

IUPAC4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCN(C)c1cc(NC(CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cc(F)cc(F)c2)C(=O)O)ncn1
InChIInChI=1S/C30H39F2N7O3/c1-38(2)28-19-27(34-20-35-28)37-26(30(40)41)10-13-39(14-15-42-25-17-22(31)16-23(32)18-25)12-4-3-7-24-9-8-21-6-5-11-33-29(21)36-24/h8-9,16-20,26H,3-7,10-15H2,1-2H3,(H,33,36)(H,40,41)(H,34,35,37)
InChIKeySSEQRNUFEAHLAT-UHFFFAOYSA-N
MW583.68 g/mol
LogP4.23
Rot. Bonds16

About 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid

4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139463465) has the molecular formula C30H39F2N7O3 and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139463465
Molecular FormulaC30H39F2N7O3
Molecular Weight583.68 g/mol
Exact Mass583.31
IUPAC Name4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid
SMILESCN(C)c1cc(NC(CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cc(F)cc(F)c2)C(=O)O)ncn1
InChIInChI=1S/C30H39F2N7O3/c1-38(2)28-19-27(34-20-35-28)37-26(30(40)41)10-13-39(14-15-42-25-17-22(31)16-23(32)18-25)12-4-3-7-24-9-8-21-6-5-11-33-29(21)36-24/h8-9,16-20,26H,3-7,10-15H2,1-2H3,(H,33,36)(H,40,41)(H,34,35,37)
InChIKeySSEQRNUFEAHLAT-UHFFFAOYSA-N
XLogP4.23
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid (CID 139463465) is 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid is CN(C)c1cc(NC(CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cc(F)cc(F)c2)C(=O)O)ncn1.
What is the InChIKey of 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is SSEQRNUFEAHLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O3/c1-38(2)28-19-27(34-20-35-28)37-26(30(40)41)10-13-39(14-15-42-25-17-22(31)16-23(32)18-25)12-4-3-7-24-9-8-21-6-5-11-33-29(21)36-24/h8-9,16-20,26H,3-7,10-15H2,1-2H3,(H,33,36)(H,40,41)(H,34,35,37).
What are the key properties of 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid?
4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 583.68 g/mol, XLogP of 4.23, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139463465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).