4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide

C19H21ClN6O2 — CID 85469322

IUPAC4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H21ClN6O2/c1-21-18(27)14-6-13(17(20)16(7-14)28-3)5-4-12-8-22-19(23-9-12)25-15-10-24-26(2)11-15/h6-11H,4-5H2,1-3H3,(H,21,27)(H,22,23,25)
InChIKeyWYTXFEHXDFAHRV-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.76
Rot. Bonds7

About 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide

4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85469322) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID85469322
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H21ClN6O2/c1-21-18(27)14-6-13(17(20)16(7-14)28-3)5-4-12-8-22-19(23-9-12)25-15-10-24-26(2)11-15/h6-11H,4-5H2,1-3H3,(H,21,27)(H,22,23,25)
InChIKeyWYTXFEHXDFAHRV-UHFFFAOYSA-N
XLogP2.76
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide (CID 85469322) is 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is WYTXFEHXDFAHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-21-18(27)14-6-13(17(20)16(7-14)28-3)5-4-12-8-22-19(23-9-12)25-15-10-24-26(2)11-15/h6-11H,4-5H2,1-3H3,(H,21,27)(H,22,23,25).
What are the key properties of 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide?
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 400.87 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85469322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).