(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine

C26H22FN5O — CID 118499487

IUPAC(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine
SMILESNc1ccc2c(c1)NC[C@@]21CC1c1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F
InChIInChI=1S/C26H22FN5O/c27-22-14-29-25(31-17-7-9-19(10-8-17)33-18-4-2-1-3-5-18)32-24(22)21-13-26(21)15-30-23-12-16(28)6-11-20(23)26/h1-12,14,21,30H,13,15,28H2,(H,29,31,32)/t21?,26-/m0/s1
InChIKeyZLMJYVGTSGEKSH-UQTORGHUSA-N
MW439.49 g/mol
LogP5.58
Rot. Bonds5

About (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine

(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine (PubChem CID 118499487) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine.

Molecular Properties

Compound Name(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine
PubChem CID118499487
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine
SMILESNc1ccc2c(c1)NC[C@@]21CC1c1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F
InChIInChI=1S/C26H22FN5O/c27-22-14-29-25(31-17-7-9-19(10-8-17)33-18-4-2-1-3-5-18)32-24(22)21-13-26(21)15-30-23-12-16(28)6-11-20(23)26/h1-12,14,21,30H,13,15,28H2,(H,29,31,32)/t21?,26-/m0/s1
InChIKeyZLMJYVGTSGEKSH-UQTORGHUSA-N
XLogP5.58
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine?
The IUPAC name of (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine (CID 118499487) is (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine.
What is the SMILES notation for (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine?
The canonical SMILES for (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine is Nc1ccc2c(c1)NC[C@@]21CC1c1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F.
What is the InChIKey of (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine?
The InChIKey is ZLMJYVGTSGEKSH-UQTORGHUSA-N. The full InChI is InChI=1S/C26H22FN5O/c27-22-14-29-25(31-17-7-9-19(10-8-17)33-18-4-2-1-3-5-18)32-24(22)21-13-26(21)15-30-23-12-16(28)6-11-20(23)26/h1-12,14,21,30H,13,15,28H2,(H,29,31,32)/t21?,26-/m0/s1.
What are the key properties of (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine?
(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine has a molecular weight of 439.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine is sourced from PubChem (CID 118499487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).