4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H30N6O4 — CID 71603170

IUPAC4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N6O4/c1-37-27-9-4-21(19-26(27)34-29-31-12-10-25(33-29)22-3-2-11-30-20-22)28(36)32-23-5-7-24(8-6-23)39-18-15-35-13-16-38-17-14-35/h2-12,19-20H,13-18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyQOSZUVFISSPGCO-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.25
Rot. Bonds10

About 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 71603170) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID71603170
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H30N6O4/c1-37-27-9-4-21(19-26(27)34-29-31-12-10-25(33-29)22-3-2-11-30-20-22)28(36)32-23-5-7-24(8-6-23)39-18-15-35-13-16-38-17-14-35/h2-12,19-20H,13-18H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyQOSZUVFISSPGCO-UHFFFAOYSA-N
XLogP4.25
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 71603170) is 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is QOSZUVFISSPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-37-27-9-4-21(19-26(27)34-29-31-12-10-25(33-29)22-3-2-11-30-20-22)28(36)32-23-5-7-24(8-6-23)39-18-15-35-13-16-38-17-14-35/h2-12,19-20H,13-18H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 526.60 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 71603170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).