1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine

C27H26N8O — CID 140744689

IUPAC1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2cnc(OC)c([N+]#[C-])c2)cc1
InChIInChI=1S/C27H26N8O/c1-28-20-8-6-18(7-9-20)24-23(19-16-22(29-2)26(36-5)31-17-19)25-30-12-15-35(25)27(32-24)34-13-10-21(11-14-34)33(3)4/h6-9,12,15-17,21H,10-11,13-14H2,3-5H3
InChIKeyYLXOGENNCTWJRD-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.10
Rot. Bonds5

About 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine

1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 140744689) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID140744689
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2cnc(OC)c([N+]#[C-])c2)cc1
InChIInChI=1S/C27H26N8O/c1-28-20-8-6-18(7-9-20)24-23(19-16-22(29-2)26(36-5)31-17-19)25-30-12-15-35(25)27(32-24)34-13-10-21(11-14-34)33(3)4/h6-9,12,15-17,21H,10-11,13-14H2,3-5H3
InChIKeyYLXOGENNCTWJRD-UHFFFAOYSA-N
XLogP5.10
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine (CID 140744689) is 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2cnc(OC)c([N+]#[C-])c2)cc1.
What is the InChIKey of 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is YLXOGENNCTWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-28-20-8-6-18(7-9-20)24-23(19-16-22(29-2)26(36-5)31-17-19)25-30-12-15-35(25)27(32-24)34-13-10-21(11-14-34)33(3)4/h6-9,12,15-17,21H,10-11,13-14H2,3-5H3.
What are the key properties of 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?
1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 478.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 140744689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).