3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C27H24ClF2N9O — CID 164574572

IUPAC3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(OCCCCCN=[N+]=[N-])nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C27H24ClF2N9O/c1-15(19-10-17(12-31)6-7-20(19)29)37-26-23(28)16(2)36-22-11-21(30)24(38-25(22)26)18-13-33-27(34-14-18)40-9-5-3-4-8-35-39-32/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3,(H,36,37)/t15-/m1/s1
InChIKeyIHRSOUOWGKIYLQ-OAHLLOKOSA-N
MW564.00 g/mol
LogP7.23
Rot. Bonds11

About 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 164574572) has the molecular formula C27H24ClF2N9O and a molecular weight of 564.00 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
PubChem CID164574572
Molecular FormulaC27H24ClF2N9O
Molecular Weight564.00 g/mol
Exact Mass563.18
IUPAC Name3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(OCCCCCN=[N+]=[N-])nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C27H24ClF2N9O/c1-15(19-10-17(12-31)6-7-20(19)29)37-26-23(28)16(2)36-22-11-21(30)24(38-25(22)26)18-13-33-27(34-14-18)40-9-5-3-4-8-35-39-32/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3,(H,36,37)/t15-/m1/s1
InChIKeyIHRSOUOWGKIYLQ-OAHLLOKOSA-N
XLogP7.23
TPSA145.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 164574572) is 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(OCCCCCN=[N+]=[N-])nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The InChIKey is IHRSOUOWGKIYLQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24ClF2N9O/c1-15(19-10-17(12-31)6-7-20(19)29)37-26-23(28)16(2)36-22-11-21(30)24(38-25(22)26)18-13-33-27(34-14-18)40-9-5-3-4-8-35-39-32/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3,(H,36,37)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 564.00 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-[2-(5-azidopentoxy)pyrimidin-5-yl]-3-chloro-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 164574572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).