[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone

C18H25N5O2 — CID 10154513

IUPAC[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H25N5O2/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,19,20,21)
InChIKeyIGNOXKOLEZVMMV-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.67
Rot. Bonds3

About [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone

[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 10154513) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID10154513
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H25N5O2/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,19,20,21)
InChIKeyIGNOXKOLEZVMMV-UHFFFAOYSA-N
XLogP1.67
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone (CID 10154513) is [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone is CC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is IGNOXKOLEZVMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone?
[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 343.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 10154513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).