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

C27H26N6O3 — CID 67987796

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C27H26N6O3/c1-35-23-12-20(13-29-17-23)19-4-7-24(30-14-19)33-25(34)27(8-10-36-11-9-27)22-5-2-18(3-6-22)21-15-31-26(28)32-16-21/h2-7,12-17H,8-11H2,1H3,(H2,28,31,32)(H,30,33,34)
InChIKeyDMTKGWDMUMTGJS-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.88
Rot. Bonds6

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

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 67987796) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
PubChem CID67987796
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C27H26N6O3/c1-35-23-12-20(13-29-17-23)19-4-7-24(30-14-19)33-25(34)27(8-10-36-11-9-27)22-5-2-18(3-6-22)21-15-31-26(28)32-16-21/h2-7,12-17H,8-11H2,1H3,(H2,28,31,32)(H,30,33,34)
InChIKeyDMTKGWDMUMTGJS-UHFFFAOYSA-N
XLogP3.88
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (CID 67987796) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)nc5)cc4)CCOCC3)nc2)c1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is DMTKGWDMUMTGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-35-23-12-20(13-29-17-23)19-4-7-24(30-14-19)33-25(34)27(8-10-36-11-9-27)22-5-2-18(3-6-22)21-15-31-26(28)32-16-21/h2-7,12-17H,8-11H2,1H3,(H2,28,31,32)(H,30,33,34).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 67987796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).