1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide

C26H24N6O2 — CID 57404692

IUPAC1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)c1
InChIInChI=1S/C26H24N6O2/c1-34-22-11-19(12-28-16-22)18-5-8-23(29-13-18)32-24(33)26(9-2-10-26)21-6-3-17(4-7-21)20-14-30-25(27)31-15-20/h3-8,11-16H,2,9-10H2,1H3,(H2,27,30,31)(H,29,32,33)
InChIKeyMQCCBZSKHXYACO-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.25
Rot. Bonds6

About 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide

1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide (PubChem CID 57404692) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide
PubChem CID57404692
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)c1
InChIInChI=1S/C26H24N6O2/c1-34-22-11-19(12-28-16-22)18-5-8-23(29-13-18)32-24(33)26(9-2-10-26)21-6-3-17(4-7-21)20-14-30-25(27)31-15-20/h3-8,11-16H,2,9-10H2,1H3,(H2,27,30,31)(H,29,32,33)
InChIKeyMQCCBZSKHXYACO-UHFFFAOYSA-N
XLogP4.25
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide (CID 57404692) is 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide is COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)nc2)c1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide?
The InChIKey is MQCCBZSKHXYACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-34-22-11-19(12-28-16-22)18-5-8-23(29-13-18)32-24(33)26(9-2-10-26)21-6-3-17(4-7-21)20-14-30-25(27)31-15-20/h3-8,11-16H,2,9-10H2,1H3,(H2,27,30,31)(H,29,32,33).
What are the key properties of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide?
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 57404692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).