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

C21H24FN5O3 — CID 118286393

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCC(F)CC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H24FN5O3/c1-3-30-19-15-6-9-23-18(15)25-21(26-19)24-16-5-4-13(12-17(16)29-2)20(28)27-10-7-14(22)8-11-27/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyPMUOXSQEEBYJKS-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.68
Rot. Bonds6

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

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 118286393) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID118286393
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCC(F)CC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H24FN5O3/c1-3-30-19-15-6-9-23-18(15)25-21(26-19)24-16-5-4-13(12-17(16)29-2)20(28)27-10-7-14(22)8-11-27/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyPMUOXSQEEBYJKS-UHFFFAOYSA-N
XLogP3.68
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.68
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-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone (CID 118286393) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCC(F)CC3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone?
The InChIKey is PMUOXSQEEBYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-3-30-19-15-6-9-23-18(15)25-21(26-19)24-16-5-4-13(12-17(16)29-2)20(28)27-10-7-14(22)8-11-27/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 413.45 g/mol, XLogP of 3.68, 6 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-methoxyphenyl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 118286393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).