[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C20H23FN6O2 — CID 118286452

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2F)nc2[nH]ccc12
InChIInChI=1S/C20H23FN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyMYLZMKPYMYDDHN-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.63
Rot. Bonds5

About [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286452) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286452
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2F)nc2[nH]ccc12
InChIInChI=1S/C20H23FN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyMYLZMKPYMYDDHN-UHFFFAOYSA-N
XLogP2.63
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286452) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2F)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MYLZMKPYMYDDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 398.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).