4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

C25H25N5O2 — CID 51000694

IUPAC4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1
InChIInChI=1S/C25H25N5O2/c1-32-21-9-7-17(8-10-21)25(31)29-20-6-2-4-18(14-20)19-5-3-13-30(15-19)24-22-11-12-26-23(22)27-16-28-24/h2,4,6-12,14,16,19H,3,5,13,15H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyDUYBGMFVDXXSJY-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.60
Rot. Bonds5

About 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (PubChem CID 51000694) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
PubChem CID51000694
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1
InChIInChI=1S/C25H25N5O2/c1-32-21-9-7-17(8-10-21)25(31)29-20-6-2-4-18(14-20)19-5-3-13-30(15-19)24-22-11-12-26-23(22)27-16-28-24/h2,4,6-12,14,16,19H,3,5,13,15H2,1H3,(H,29,31)(H,26,27,28)
InChIKeyDUYBGMFVDXXSJY-UHFFFAOYSA-N
XLogP4.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000696
1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986380
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384
1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001094
1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986366
N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
CID 129395833
N-[2-(aminomethyl)-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 174658566
4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one
CID 138511259
1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986399
molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
CID 160659787

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (CID 51000694) is 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The InChIKey is DUYBGMFVDXXSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-21-9-7-17(8-10-21)25(31)29-20-6-2-4-18(14-20)19-5-3-13-30(15-19)24-22-11-12-26-23(22)27-16-28-24/h2,4,6-12,14,16,19H,3,5,13,15H2,1H3,(H,29,31)(H,26,27,28).
What are the key properties of 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 51000694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).