4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C25H20ClN7O2 — CID 163382744

IUPAC4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C#N)c(Cl)n1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C25H20ClN7O2/c1-14(24-29-7-2-8-30-24)33(11-17-5-3-16(10-27)22(26)31-17)25(34)15-4-6-21-18(9-15)19-12-35-13-20(19)23(28)32-21/h2-9,14H,11-13H2,1H3,(H2,28,32)/t14-/m1/s1
InChIKeyUTCZGGCUZOKUQW-CQSZACIVSA-N
MW485.94 g/mol
LogP3.96
Rot. Bonds5

About 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 163382744) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID163382744
Molecular FormulaC25H20ClN7O2
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C#N)c(Cl)n1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C25H20ClN7O2/c1-14(24-29-7-2-8-30-24)33(11-17-5-3-16(10-27)22(26)31-17)25(34)15-4-6-21-18(9-15)19-12-35-13-20(19)23(28)32-21/h2-9,14H,11-13H2,1H3,(H2,28,32)/t14-/m1/s1
InChIKeyUTCZGGCUZOKUQW-CQSZACIVSA-N
XLogP3.96
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 163382744) is 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C#N)c(Cl)n1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3.
What is the InChIKey of 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is UTCZGGCUZOKUQW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20ClN7O2/c1-14(24-29-7-2-8-30-24)33(11-17-5-3-16(10-27)22(26)31-17)25(34)15-4-6-21-18(9-15)19-12-35-13-20(19)23(28)32-21/h2-9,14H,11-13H2,1H3,(H2,28,32)/t14-/m1/s1.
What are the key properties of 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 485.94 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 163382744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).