1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C22H26N4O — CID 58780769

IUPAC1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCC(=O)CC1CCCN(c2nc(-c3ccccc3)nc3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H26N4O/c1-14(27)12-17-8-7-11-26(13-17)22-19-15(2)16(3)23-21(19)24-20(25-22)18-9-5-4-6-10-18/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,23,24,25)
InChIKeySVTILMLFCLZTIU-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.44
Rot. Bonds4

About 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 58780769) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID58780769
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCC(=O)CC1CCCN(c2nc(-c3ccccc3)nc3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H26N4O/c1-14(27)12-17-8-7-11-26(13-17)22-19-15(2)16(3)23-21(19)24-20(25-22)18-9-5-4-6-10-18/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,23,24,25)
InChIKeySVTILMLFCLZTIU-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 58780769) is 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is CC(=O)CC1CCCN(c2nc(-c3ccccc3)nc3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is SVTILMLFCLZTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14(27)12-17-8-7-11-26(13-17)22-19-15(2)16(3)23-21(19)24-20(25-22)18-9-5-4-6-10-18/h4-6,9-10,17H,7-8,11-13H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 362.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 58780769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).