1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one

C16H25N5O — CID 67965150

IUPAC1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2CCN3)C1
InChIInChI=1S/C16H25N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h10-11,13H,4-9H2,1-3H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyGPPVEGGXKGUISL-YPMHNXCESA-N
MW303.41 g/mol
LogP1.53
Rot. Bonds3

About 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one

1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one (PubChem CID 67965150) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one
PubChem CID67965150
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2CCN3)C1
InChIInChI=1S/C16H25N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h10-11,13H,4-9H2,1-3H3,(H,17,18,19)/t11-,13+/m1/s1
InChIKeyGPPVEGGXKGUISL-YPMHNXCESA-N
XLogP1.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one (CID 67965150) is 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2CCN3)C1.
What is the InChIKey of 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one?
The InChIKey is GPPVEGGXKGUISL-YPMHNXCESA-N. The full InChI is InChI=1S/C16H25N5O/c1-4-14(22)21-8-6-11(2)13(9-21)20(3)16-12-5-7-17-15(12)18-10-19-16/h10-11,13H,4-9H2,1-3H3,(H,17,18,19)/t11-,13+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one?
1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one has a molecular weight of 303.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 67965150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).