3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol

C17H22N6O2 — CID 118288879

IUPAC3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
SMILESCCOc1nc(Nc2cnn(C3(C)CC(O)C3)c2C)nc2[nH]ccc12
InChIInChI=1S/C17H22N6O2/c1-4-25-15-12-5-6-18-14(12)21-16(22-15)20-13-9-19-23(10(13)2)17(3)7-11(24)8-17/h5-6,9,11,24H,4,7-8H2,1-3H3,(H2,18,20,21,22)
InChIKeyNDDMOVZSZNNEEX-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.48
Rot. Bonds5

About 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol

3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol (PubChem CID 118288879) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
PubChem CID118288879
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
SMILESCCOc1nc(Nc2cnn(C3(C)CC(O)C3)c2C)nc2[nH]ccc12
InChIInChI=1S/C17H22N6O2/c1-4-25-15-12-5-6-18-14(12)21-16(22-15)20-13-9-19-23(10(13)2)17(3)7-11(24)8-17/h5-6,9,11,24H,4,7-8H2,1-3H3,(H2,18,20,21,22)
InChIKeyNDDMOVZSZNNEEX-UHFFFAOYSA-N
XLogP2.48
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol (CID 118288879) is 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol is CCOc1nc(Nc2cnn(C3(C)CC(O)C3)c2C)nc2[nH]ccc12.
What is the InChIKey of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol?
The InChIKey is NDDMOVZSZNNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-4-25-15-12-5-6-18-14(12)21-16(22-15)20-13-9-19-23(10(13)2)17(3)7-11(24)8-17/h5-6,9,11,24H,4,7-8H2,1-3H3,(H2,18,20,21,22).
What are the key properties of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol?
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol has a molecular weight of 342.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol is sourced from PubChem (CID 118288879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).