3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide

C29H30N6O6 — CID 155528777

IUPAC3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C29H30N6O6/c1-37-21-5-7-22(8-6-21)41-28-25(33-27(36)19-14-23(38-2)16-24(15-19)39-3)18-31-29(34-28)32-20-4-9-26(30-17-20)35-10-12-40-13-11-35/h4-9,14-18H,10-13H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyRYJMAXSFHOPKJH-UHFFFAOYSA-N
MW558.60 g/mol
LogP4.52
Rot. Bonds10

About 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide

3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide (PubChem CID 155528777) has the molecular formula C29H30N6O6 and a molecular weight of 558.60 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
PubChem CID155528777
Molecular FormulaC29H30N6O6
Molecular Weight558.60 g/mol
Exact Mass558.22
IUPAC Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C29H30N6O6/c1-37-21-5-7-22(8-6-21)41-28-25(33-27(36)19-14-23(38-2)16-24(15-19)39-3)18-31-29(34-28)32-20-4-9-26(30-17-20)35-10-12-40-13-11-35/h4-9,14-18H,10-13H2,1-3H3,(H,33,36)(H,31,32,34)
InChIKeyRYJMAXSFHOPKJH-UHFFFAOYSA-N
XLogP4.52
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide (CID 155528777) is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide is COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The InChIKey is RYJMAXSFHOPKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6/c1-37-21-5-7-22(8-6-21)41-28-25(33-27(36)19-14-23(38-2)16-24(15-19)39-3)18-31-29(34-28)32-20-4-9-26(30-17-20)35-10-12-40-13-11-35/h4-9,14-18H,10-13H2,1-3H3,(H,33,36)(H,31,32,34).
What are the key properties of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide has a molecular weight of 558.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 155528777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).