(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid

C25H26N4O3 — CID 69006676

IUPAC(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid
SMILESC[C@H](CCC(=O)O)Oc1ccc(-c2cc3c(NCCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H26N4O3/c1-17(7-12-23(30)31)32-20-10-8-19(9-11-20)22-15-21-24(27-16-28-25(21)29-22)26-14-13-18-5-3-2-4-6-18/h2-6,8-11,15-17H,7,12-14H2,1H3,(H,30,31)(H2,26,27,28,29)/t17-/m1/s1
InChIKeyXYONGKKSHQGIBC-QGZVFWFLSA-N
MW430.51 g/mol
LogP4.91
Rot. Bonds10

About (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid

(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid (PubChem CID 69006676) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid
PubChem CID69006676
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid
SMILESC[C@H](CCC(=O)O)Oc1ccc(-c2cc3c(NCCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H26N4O3/c1-17(7-12-23(30)31)32-20-10-8-19(9-11-20)22-15-21-24(27-16-28-25(21)29-22)26-14-13-18-5-3-2-4-6-18/h2-6,8-11,15-17H,7,12-14H2,1H3,(H,30,31)(H2,26,27,28,29)/t17-/m1/s1
InChIKeyXYONGKKSHQGIBC-QGZVFWFLSA-N
XLogP4.91
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid?
The IUPAC name of (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid (CID 69006676) is (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid.
What is the SMILES notation for (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid?
The canonical SMILES for (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid is C[C@H](CCC(=O)O)Oc1ccc(-c2cc3c(NCCc4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid?
The InChIKey is XYONGKKSHQGIBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17(7-12-23(30)31)32-20-10-8-19(9-11-20)22-15-21-24(27-16-28-25(21)29-22)26-14-13-18-5-3-2-4-6-18/h2-6,8-11,15-17H,7,12-14H2,1H3,(H,30,31)(H2,26,27,28,29)/t17-/m1/s1.
What are the key properties of (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid?
(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 69006676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).