2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid

C27H38FN5O4 — CID 143753482

IUPAC2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid
SMILESCCC(CCCNC)CCCc1c[nH]c2ncnc(Nc3ccc(OC(F)CC)c(OCC(=O)O)c3)c12
InChIInChI=1S/C27H38FN5O4/c1-4-18(9-7-13-29-3)8-6-10-19-15-30-26-25(19)27(32-17-31-26)33-20-11-12-21(37-23(28)5-2)22(14-20)36-16-24(34)35/h11-12,14-15,17-18,23,29H,4-10,13,16H2,1-3H3,(H,34,35)(H2,30,31,32,33)
InChIKeyUGIKOHOBTIAEME-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.60
Rot. Bonds17

About 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid

2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid (PubChem CID 143753482) has the molecular formula C27H38FN5O4 and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid
PubChem CID143753482
Molecular FormulaC27H38FN5O4
Molecular Weight515.63 g/mol
Exact Mass515.29
IUPAC Name2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid
SMILESCCC(CCCNC)CCCc1c[nH]c2ncnc(Nc3ccc(OC(F)CC)c(OCC(=O)O)c3)c12
InChIInChI=1S/C27H38FN5O4/c1-4-18(9-7-13-29-3)8-6-10-19-15-30-26-25(19)27(32-17-31-26)33-20-11-12-21(37-23(28)5-2)22(14-20)36-16-24(34)35/h11-12,14-15,17-18,23,29H,4-10,13,16H2,1-3H3,(H,34,35)(H2,30,31,32,33)
InChIKeyUGIKOHOBTIAEME-UHFFFAOYSA-N
XLogP5.60
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid?
The IUPAC name of 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid (CID 143753482) is 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid is CCC(CCCNC)CCCc1c[nH]c2ncnc(Nc3ccc(OC(F)CC)c(OCC(=O)O)c3)c12.
What is the InChIKey of 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid?
The InChIKey is UGIKOHOBTIAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O4/c1-4-18(9-7-13-29-3)8-6-10-19-15-30-26-25(19)27(32-17-31-26)33-20-11-12-21(37-23(28)5-2)22(14-20)36-16-24(34)35/h11-12,14-15,17-18,23,29H,4-10,13,16H2,1-3H3,(H,34,35)(H2,30,31,32,33).
What are the key properties of 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid?
2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid has a molecular weight of 515.63 g/mol, XLogP of 5.60, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[4-ethyl-7-(methylamino)heptyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(1-fluoropropoxy)phenoxy]acetic acid is sourced from PubChem (CID 143753482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).