5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C27H25FN6O2 — CID 118119814

IUPAC5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(Oc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)cc3)ccc2F)cn1
InChIInChI=1S/C27H25FN6O2/c1-16(2)34-13-22(25-26(29)32-15-33-27(25)34)19-4-6-20(7-5-19)36-21-8-9-23(28)24(10-21)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33)
InChIKeyXVJPHCMTROBMCA-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.87
Rot. Bonds7

About 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118119814) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118119814
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(Oc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)cc3)ccc2F)cn1
InChIInChI=1S/C27H25FN6O2/c1-16(2)34-13-22(25-26(29)32-15-33-27(25)34)19-4-6-20(7-5-19)36-21-8-9-23(28)24(10-21)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33)
InChIKeyXVJPHCMTROBMCA-UHFFFAOYSA-N
XLogP5.87
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118119814) is 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ncc(COc2cc(Oc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)cc3)ccc2F)cn1.
What is the InChIKey of 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XVJPHCMTROBMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-16(2)34-13-22(25-26(29)32-15-33-27(25)34)19-4-6-20(7-5-19)36-21-8-9-23(28)24(10-21)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33).
What are the key properties of 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 484.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).