3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide

C30H32N6O5 — CID 155528948

IUPAC3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCCCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H32N6O5/c1-38-22-8-10-23(11-9-22)41-29-26(34-28(37)20-15-24(39-2)17-25(16-20)40-3)19-32-30(35-29)33-21-7-12-27(31-18-21)36-13-5-4-6-14-36/h7-12,15-19H,4-6,13-14H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyHCEVSVWCSUFJFR-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.68
Rot. Bonds10

About 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide

3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide (PubChem CID 155528948) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
PubChem CID155528948
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCCCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C30H32N6O5/c1-38-22-8-10-23(11-9-22)41-29-26(34-28(37)20-15-24(39-2)17-25(16-20)40-3)19-32-30(35-29)33-21-7-12-27(31-18-21)36-13-5-4-6-14-36/h7-12,15-19H,4-6,13-14H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyHCEVSVWCSUFJFR-UHFFFAOYSA-N
XLogP5.68
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide (CID 155528948) is 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide is COc1ccc(Oc2nc(Nc3ccc(N4CCCCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
The InChIKey is HCEVSVWCSUFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-38-22-8-10-23(11-9-22)41-29-26(34-28(37)20-15-24(39-2)17-25(16-20)40-3)19-32-30(35-29)33-21-7-12-27(31-18-21)36-13-5-4-6-14-36/h7-12,15-19H,4-6,13-14H2,1-3H3,(H,34,37)(H,32,33,35).
What are the key properties of 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide?
3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide has a molecular weight of 556.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-(4-methoxyphenoxy)-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 155528948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).