4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C72H96F4N28O4 — CID 161100873

IUPAC4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12
InChIInChI=1S/4C18H24FN7O/c4*1-4-27-17-12-5-7-20-16(12)23-18(24-17)22-14-9-21-26(11(14)2)15-6-8-25(3)10-13(15)19/h4*5,7,9,13,15H,4,6,8,10H2,1-3H3,(H2,20,22,23,24)
InChIKeyUIKCSZUJYDDCBK-UHFFFAOYSA-N
MW1493.74 g/mol
LogP11.28
Rot. Bonds20

About 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 161100873) has the molecular formula C72H96F4N28O4 and a molecular weight of 1493.74 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID161100873
Molecular FormulaC72H96F4N28O4
Molecular Weight1493.74 g/mol
Exact Mass1492.81
IUPAC Name4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12
InChIInChI=1S/4C18H24FN7O/c4*1-4-27-17-12-5-7-20-16(12)23-18(24-17)22-14-9-21-26(11(14)2)15-6-8-25(3)10-13(15)19/h4*5,7,9,13,15H,4,6,8,10H2,1-3H3,(H2,20,22,23,24)
InChIKeyUIKCSZUJYDDCBK-UHFFFAOYSA-N
XLogP11.28
TPSA335.56 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.74
LogP ≤ 511.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 161100873) is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2[nH]ccc12.
What is the InChIKey of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UIKCSZUJYDDCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H24FN7O/c4*1-4-27-17-12-5-7-20-16(12)23-18(24-17)22-14-9-21-26(11(14)2)15-6-8-25(3)10-13(15)19/h4*5,7,9,13,15H,4,6,8,10H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1493.74 g/mol, XLogP of 11.28, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 161100873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).