4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

C20H17FN4O — CID 56649641

IUPAC4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-12(13-2-6-15(21)7-3-13)24-19-17-10-18(25-20(17)23-11-22-19)14-4-8-16(26)9-5-14/h2-12,26H,1H3,(H2,22,23,24,25)/t12-/m1/s1
InChIKeyUCXVUMLWJCEREU-GFCCVEGCSA-N
MW348.38 g/mol
LogP4.64
Rot. Bonds4

About 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (PubChem CID 56649641) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
PubChem CID56649641
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-12(13-2-6-15(21)7-3-13)24-19-17-10-18(25-20(17)23-11-22-19)14-4-8-16(26)9-5-14/h2-12,26H,1H3,(H2,22,23,24,25)/t12-/m1/s1
InChIKeyUCXVUMLWJCEREU-GFCCVEGCSA-N
XLogP4.64
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The IUPAC name of 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (CID 56649641) is 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.
What is the SMILES notation for 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The canonical SMILES for 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1.
What is the InChIKey of 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The InChIKey is UCXVUMLWJCEREU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-12(13-2-6-15(21)7-3-13)24-19-17-10-18(25-20(17)23-11-22-19)14-4-8-16(26)9-5-14/h2-12,26H,1H3,(H2,22,23,24,25)/t12-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol has a molecular weight of 348.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is sourced from PubChem (CID 56649641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).